(7S)-4-cyclohexylimino-1-(3-fluorophenyl)-3,7-dimethyl-8-[(3-propan-2-yloxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one

C31H41FN4O2 — CID 66790225

IUPAC(7S)-4-cyclohexylimino-1-(3-fluorophenyl)-3,7-dimethyl-8-[(3-propan-2-yloxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one
SMILESCC(C)Oc1cccc(CN2CCC3(C[C@@H]2C)/C(=N/C2CCCCC2)N(C)C(=O)N3c2cccc(F)c2)c1
InChIInChI=1S/C31H41FN4O2/c1-22(2)38-28-15-8-10-24(18-28)21-35-17-16-31(20-23(35)3)29(33-26-12-6-5-7-13-26)34(4)30(37)36(31)27-14-9-11-25(32)19-27/h8-11,14-15,18-19,22-23,26H,5-7,12-13,16-17,20-21H2,1-4H3/b33-29-/t23-,31?/m0/s1
InChIKeyUORQXZIXDMBYCS-SGKAZFCOSA-N
MW520.69 g/mol
LogP6.64
Rot. Bonds6

About (7S)-4-cyclohexylimino-1-(3-fluorophenyl)-3,7-dimethyl-8-[(3-propan-2-yloxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one

(7S)-4-cyclohexylimino-1-(3-fluorophenyl)-3,7-dimethyl-8-[(3-propan-2-yloxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one (PubChem CID 66790225) has the molecular formula C31H41FN4O2 and a molecular weight of 520.69 g/mol. Its IUPAC name is (7S)-4-cyclohexylimino-1-(3-fluorophenyl)-3,7-dimethyl-8-[(3-propan-2-yloxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name(7S)-4-cyclohexylimino-1-(3-fluorophenyl)-3,7-dimethyl-8-[(3-propan-2-yloxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one
PubChem CID66790225
Molecular FormulaC31H41FN4O2
Molecular Weight520.69 g/mol
Exact Mass520.32
IUPAC Name(7S)-4-cyclohexylimino-1-(3-fluorophenyl)-3,7-dimethyl-8-[(3-propan-2-yloxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one
SMILESCC(C)Oc1cccc(CN2CCC3(C[C@@H]2C)/C(=N/C2CCCCC2)N(C)C(=O)N3c2cccc(F)c2)c1
InChIInChI=1S/C31H41FN4O2/c1-22(2)38-28-15-8-10-24(18-28)21-35-17-16-31(20-23(35)3)29(33-26-12-6-5-7-13-26)34(4)30(37)36(31)27-14-9-11-25(32)19-27/h8-11,14-15,18-19,22-23,26H,5-7,12-13,16-17,20-21H2,1-4H3/b33-29-/t23-,31?/m0/s1
InChIKeyUORQXZIXDMBYCS-SGKAZFCOSA-N
XLogP6.64
TPSA48.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.69
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (7S)-4-cyclohexylimino-1-(3-fluorophenyl)-3,7-dimethyl-8-[(3-propan-2-yloxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (7S)-4-cyclohexylimino-1-(3-fluorophenyl)-3,7-dimethyl-8-[(3-propan-2-yloxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one?
The IUPAC name of (7S)-4-cyclohexylimino-1-(3-fluorophenyl)-3,7-dimethyl-8-[(3-propan-2-yloxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one (CID 66790225) is (7S)-4-cyclohexylimino-1-(3-fluorophenyl)-3,7-dimethyl-8-[(3-propan-2-yloxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one.
What is the SMILES notation for (7S)-4-cyclohexylimino-1-(3-fluorophenyl)-3,7-dimethyl-8-[(3-propan-2-yloxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one?
The canonical SMILES for (7S)-4-cyclohexylimino-1-(3-fluorophenyl)-3,7-dimethyl-8-[(3-propan-2-yloxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one is CC(C)Oc1cccc(CN2CCC3(C[C@@H]2C)/C(=N/C2CCCCC2)N(C)C(=O)N3c2cccc(F)c2)c1.
What is the InChIKey of (7S)-4-cyclohexylimino-1-(3-fluorophenyl)-3,7-dimethyl-8-[(3-propan-2-yloxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one?
The InChIKey is UORQXZIXDMBYCS-SGKAZFCOSA-N. The full InChI is InChI=1S/C31H41FN4O2/c1-22(2)38-28-15-8-10-24(18-28)21-35-17-16-31(20-23(35)3)29(33-26-12-6-5-7-13-26)34(4)30(37)36(31)27-14-9-11-25(32)19-27/h8-11,14-15,18-19,22-23,26H,5-7,12-13,16-17,20-21H2,1-4H3/b33-29-/t23-,31?/m0/s1.
What are the key properties of (7S)-4-cyclohexylimino-1-(3-fluorophenyl)-3,7-dimethyl-8-[(3-propan-2-yloxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one?
(7S)-4-cyclohexylimino-1-(3-fluorophenyl)-3,7-dimethyl-8-[(3-propan-2-yloxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one has a molecular weight of 520.69 g/mol, XLogP of 6.64, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-4-cyclohexylimino-1-(3-fluorophenyl)-3,7-dimethyl-8-[(3-propan-2-yloxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one is sourced from PubChem (CID 66790225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).