API & reference standards

Spiperone

Spiperone is listed in the API and reference-standard collection under CAS 749-02-0. Its represented structure has formula C23H26FN3O2 and a calculated molecular weight of 395.48 g/mol.

2D chemical structure

Chemical identity

Catalog name: Spiperone
Common name: Spiperone
Chemical name: 8-[4-(4-fluorophenyl)-4-oxobutyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CAS: 749-02-0
SMILES: O=C(CCCN1CCC2(CC1)C(=O)NCN2c1ccccc1)c1ccc(F)cc1
InChI: InChI=1S/C23H26FN3O2/c24-19-10-8-18(9-11-19)21(28)7-4-14-26-15-12-23(13-16-26)22(29)25-17-27(23)20-5-2-1-3-6-20/h1-3,5-6,8-11H,4,7,12-17H2,(H,25,29)
InChIKey: DKGZKTPJOSAWFA-UHFFFAOYSA-N
Associated API: Spiperone

Record ID: Af29fa5c30b1e

Computed properties

C23H26FN3O2 Molecular formula

395.478 g/molMolecular weight

395.2009 DaMonoisotopic exact mass

52.65 Å²Topological polar surface area

3.2171 Calculated LogP (Wildman–Crippen)

110.3002 cm³/molMolar refractivity (Wildman–Crippen)

4 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

Structural feature counts

Element composition

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

Descriptor	Value	Percentile
Molecular weight	395.478	68.55
Calculated LogP (Wildman–Crippen)	3.2171	65.85
Topological polar surface area	52.65	34.18
Hydrogen-bond acceptors	4	50.68
Hydrogen-bond donors	1	38.08
Rotatable bonds (strict)	6	69.73

Complete molecular descriptors

Property	Calculated value	Unit / type
Molecular formula	C23H26FN3O2	dimensionless
Molecular weight	395.478	g/mol
Monoisotopic exact mass	395.2009	Da
Topological polar surface area	52.65	Å²
Calculated LogP (Wildman–Crippen)	3.2171	dimensionless
Molar refractivity (Wildman–Crippen)	110.3002	cm³/mol
Hydrogen-bond acceptors	4	count
Hydrogen-bond donors	1	count
Rotatable bonds (strict)	6	count
Heavy atoms	29	count
Heteroatoms	6	count
Rings	4	count
Aromatic rings	2	count
Aliphatic rings	2	count
Saturated rings	2	count
Aromatic heterocycles	0	count
Aliphatic heterocycles	2	count
Saturated heterocycles	2	count
Aromatic carbocycles	2	count
Aliphatic carbocycles	0	count
Fraction of sp³ carbon atoms	0.3913	fraction
Formal charge	0	e
Disconnected components	1	count
Isotopically specified atoms	0	count
Potential atom stereocenters	0	count
Unspecified atom stereocenters	0	count
Spiro atoms	1	count
Bridgehead atoms	0	count
Labute approximate surface area	170.0493	Å²
Valence electrons	152	count
Radical electrons	0	count
Bertz complexity	861.4515	index
Balaban J	1.3007	index

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 Spiperone

PDE, HBEL and impurity assessment for Spiperone

For a substance-specific assessment, request a PDE report for Spiperone or explore HBEL derivation for Spiperone. These services address exposure limits using toxicological evidence and the intended use of the substance.

For pharmaceutical development, explore prediction of degradation products of Spiperone and qualification of impurities related to Spiperone.

Related Altox services and technical resources

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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