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Database / Pharmaceutical impurity

Pharmaceutical impurity

N-Desmethyllevofloxacin

N-Desmethyllevofloxacin is listed in the pharmaceutical impurity collection under CAS 117707-40-1. Its represented structure has formula C17H18FN3O4 and a calculated molecular weight of 347.35 g/mol.

2D chemical structure

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

Chemical identity

Catalog name
N-Desmethyllevofloxacin
Common name
N-Desmethyllevofloxacin
Chemical name
Not available
CAS
117707-40-1
SMILES
C[C@H]1COc2c(N3CCNCC3)c(F)cc3c(=O)c(C(=O)O)cn1c23
InChI
InChI=1S/C17H18FN3O4/c1-9-8-25-16-13-10(15(22)11(17(23)24)7-21(9)13)6-12(18)14(16)20-4-2-19-3-5-20/h6-7,9,19H,2-5,8H2,1H3,(H,23,24)/t9-/m0/s1
InChIKey
WKRSSAPQZDHYRV-VIFPVBQESA-N
Associated API
Matrix - API Family Levofloxacin Hemihydrate

Record ID: A00e705ccaf02

Computed properties

C17H18FN3O4 Molecular formula
347.346 g/molMolecular weight
347.1281 DaMonoisotopic exact mass
83.8 ŲTopological polar surface area
1.2018 Calculated LogP (Wildman–Crippen)
90.414 cm³/molMolar refractivity (Wildman–Crippen)
5 countHydrogen-bond acceptors
2 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 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 weight347.34657.38
Calculated LogP (Wildman–Crippen)1.201828.46
Topological polar surface area83.860.93
Hydrogen-bond acceptors565.12
Hydrogen-bond donors264.87
Rotatable bonds (strict)224.16

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC17H18FN3O4dimensionless
Molecular weight347.346g/mol
Monoisotopic exact mass347.1281Da
Topological polar surface area83.8Ų
Calculated LogP (Wildman–Crippen)1.2018dimensionless
Molar refractivity (Wildman–Crippen)90.414cm³/mol
Hydrogen-bond acceptors5count
Hydrogen-bond donors2count
Rotatable bonds (strict)2count
Heavy atoms25count
Heteroatoms8count
Rings4count
Aromatic rings2count
Aliphatic rings2count
Saturated rings1count
Aromatic heterocycles1count
Aliphatic heterocycles2count
Saturated heterocycles1count
Aromatic carbocycles1count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.4118fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters1count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area142.1566Ų
Valence electrons132count
Radical electrons0count
Bertz complexity933.8605index
Balaban J2.0601index

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-Desmethyllevofloxacin

Qualification and safety assessment of N-Desmethyllevofloxacin

Explore toxicological qualification of N-Desmethyllevofloxacin and ICH M7 mutagenic impurity assessment of N-Desmethyllevofloxacin for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for N-Desmethyllevofloxacin and acceptable intake and limit justification for N-Desmethyllevofloxacin. 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.

Discuss an assessment for N-Desmethyllevofloxacin

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