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Database / Pharmaceutical impurity

Pharmaceutical impurity

N,N'-Desethylene-N,N'-diformyl Levofloxacin

N,N'-Desethylene-N,N'-diformyl Levofloxacin is listed in the pharmaceutical impurity collection under CAS 151377-74-1. Its represented structure has formula C18H18FN3O6 and a calculated molecular weight of 391.36 g/mol.

2D chemical structure

O N O N O F O O O H N ( S )

Chemical identity

Catalog name
N,N'-Desethylene-N,N'-diformyl Levofloxacin
Common name
N,N'-Desethylene-N,N'-diformyl Levofloxacin
Chemical name
Not available
CAS
151377-74-1
SMILES
C[C@H]1COc2c(N(C=O)CCN(C)C=O)c(F)cc3c(=O)c(C(=O)O)cn1c23
InChI
InChI=1S/C18H18FN3O6/c1-10-7-28-17-14-11(16(25)12(18(26)27)6-22(10)14)5-13(19)15(17)21(9-24)4-3-20(2)8-23/h5-6,8-10H,3-4,7H2,1-2H3,(H,26,27)/t10-/m0/s1
InChIKey
HTOKHJLTWLBPPN-JTQLQIEISA-N
Associated API
Levofloxacin

Record ID: Ab5e9306dd70f

Computed properties

C18H18FN3O6 Molecular formula
391.355 g/molMolecular weight
391.118 DaMonoisotopic exact mass
109.15 ŲTopological polar surface area
0.8432 Calculated LogP (Wildman–Crippen)
97.4353 cm³/molMolar refractivity (Wildman–Crippen)
5 countHydrogen-bond acceptors
1 countHydrogen-bond donors

Descriptors are calculated from the displayed SMILES. Calculated LogP is not a measured partition coefficient or a pH-specific LogD.

Molecular descriptor profile

Descriptor radar

Mol. weight LogP TPSA HBA HBD Rotatable 25 50 75 100

Structural feature counts

0 2 4 6 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C F H N O 0 4 8 12 16 Number of atoms

Radar scale: 0–100 percentile within 25,771 distinct represented structures in this release, using the midpoint rank for ties. Larger values indicate a higher descriptor rank, not greater safety or toxicity. Element counts include hydrogen and combine isotopes under each element.

Radar values and percentile reference
DescriptorValuePercentile
Molecular weight391.35567.53
Calculated LogP (Wildman–Crippen)0.843223.15
Topological polar surface area109.1576.98
Hydrogen-bond acceptors565.12
Hydrogen-bond donors138.08
Rotatable bonds (strict)776.94

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC18H18FN3O6dimensionless
Molecular weight391.355g/mol
Monoisotopic exact mass391.118Da
Topological polar surface area109.15Ų
Calculated LogP (Wildman–Crippen)0.8432dimensionless
Molar refractivity (Wildman–Crippen)97.4353cm³/mol
Hydrogen-bond acceptors5count
Hydrogen-bond donors1count
Rotatable bonds (strict)7count
Heavy atoms28count
Heteroatoms10count
Rings3count
Aromatic rings2count
Aliphatic rings1count
Saturated rings0count
Aromatic heterocycles1count
Aliphatic heterocycles1count
Saturated heterocycles0count
Aromatic carbocycles1count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.3333fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters1count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area158.0604Ų
Valence electrons148count
Radical electrons0count
Bertz complexity1,034.3785index
Balaban J2.2721index

Ring categories overlap and should not be summed. No toxicity result, PDE, HBEL or acceptable intake is inferred from these descriptors.

Toxicological services and resources for N,N'-Desethylene-N,N'-diformyl Levofloxacin

Qualification and safety assessment of N,N'-Desethylene-N,N'-diformyl Levofloxacin

Explore toxicological qualification of N,N'-Desethylene-N,N'-diformyl Levofloxacin and ICH M7 mutagenic impurity assessment of N,N'-Desethylene-N,N'-diformyl Levofloxacin for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for N,N'-Desethylene-N,N'-diformyl Levofloxacin and acceptable intake and limit justification for N,N'-Desethylene-N,N'-diformyl Levofloxacin. The relevant approach depends on the available evidence, exposure and duration of use.

Related Altox services and technical resources

Other catalogue designations with the same represented structure

These are separate catalogue entries; shared structure does not establish interchangeable pharmacopoeial designations.

Identity sources and calculation method

Identifiers originate from the source catalogues and available public identity records. InChI and InChIKey on this page are generated from the displayed SMILES. RDKit validation checks the molecular representation; it does not independently verify every catalogue assignment.

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