8-benzyl-4-(2,4-difluorophenyl)imino-1-[5-fluoro-2-(4-methylsulfonylphenyl)phenyl]-1,8-diazaspiro[4.5]decan-2-one

C34H30F3N3O3S — CID 90722659

IUPAC8-benzyl-4-(2,4-difluorophenyl)imino-1-[5-fluoro-2-(4-methylsulfonylphenyl)phenyl]-1,8-diazaspiro[4.5]decan-2-one
SMILESCS(=O)(=O)c1ccc(-c2ccc(F)cc2N2C(=O)C/C(=N\c3ccc(F)cc3F)C23CCN(Cc2ccccc2)CC3)cc1
InChIInChI=1S/C34H30F3N3O3S/c1-44(42,43)27-11-7-24(8-12-27)28-13-9-26(36)20-31(28)40-33(41)21-32(38-30-14-10-25(35)19-29(30)37)34(40)15-17-39(18-16-34)22-23-5-3-2-4-6-23/h2-14,19-20H,15-18,21-22H2,1H3/b38-32+
InChIKeyPBWZNRWULRKMMD-WAQNPYFYSA-N
MW617.69 g/mol
LogP6.72
Rot. Bonds6

About 8-benzyl-4-(2,4-difluorophenyl)imino-1-[5-fluoro-2-(4-methylsulfonylphenyl)phenyl]-1,8-diazaspiro[4.5]decan-2-one

8-benzyl-4-(2,4-difluorophenyl)imino-1-[5-fluoro-2-(4-methylsulfonylphenyl)phenyl]-1,8-diazaspiro[4.5]decan-2-one (PubChem CID 90722659) has the molecular formula C34H30F3N3O3S and a molecular weight of 617.69 g/mol. Its IUPAC name is 8-benzyl-4-(2,4-difluorophenyl)imino-1-[5-fluoro-2-(4-methylsulfonylphenyl)phenyl]-1,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name8-benzyl-4-(2,4-difluorophenyl)imino-1-[5-fluoro-2-(4-methylsulfonylphenyl)phenyl]-1,8-diazaspiro[4.5]decan-2-one
PubChem CID90722659
Molecular FormulaC34H30F3N3O3S
Molecular Weight617.69 g/mol
Exact Mass617.20
IUPAC Name8-benzyl-4-(2,4-difluorophenyl)imino-1-[5-fluoro-2-(4-methylsulfonylphenyl)phenyl]-1,8-diazaspiro[4.5]decan-2-one
SMILESCS(=O)(=O)c1ccc(-c2ccc(F)cc2N2C(=O)C/C(=N\c3ccc(F)cc3F)C23CCN(Cc2ccccc2)CC3)cc1
InChIInChI=1S/C34H30F3N3O3S/c1-44(42,43)27-11-7-24(8-12-27)28-13-9-26(36)20-31(28)40-33(41)21-32(38-30-14-10-25(35)19-29(30)37)34(40)15-17-39(18-16-34)22-23-5-3-2-4-6-23/h2-14,19-20H,15-18,21-22H2,1H3/b38-32+
InChIKeyPBWZNRWULRKMMD-WAQNPYFYSA-N
XLogP6.72
TPSA70.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.69
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 8-benzyl-4-(2,4-difluorophenyl)imino-1-[5-fluoro-2-(4-methylsulfonylphenyl)phenyl]-1,8-diazaspiro[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 8-benzyl-4-(2,4-difluorophenyl)imino-1-[5-fluoro-2-(4-methylsulfonylphenyl)phenyl]-1,8-diazaspiro[4.5]decan-2-one?
The IUPAC name of 8-benzyl-4-(2,4-difluorophenyl)imino-1-[5-fluoro-2-(4-methylsulfonylphenyl)phenyl]-1,8-diazaspiro[4.5]decan-2-one (CID 90722659) is 8-benzyl-4-(2,4-difluorophenyl)imino-1-[5-fluoro-2-(4-methylsulfonylphenyl)phenyl]-1,8-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 8-benzyl-4-(2,4-difluorophenyl)imino-1-[5-fluoro-2-(4-methylsulfonylphenyl)phenyl]-1,8-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 8-benzyl-4-(2,4-difluorophenyl)imino-1-[5-fluoro-2-(4-methylsulfonylphenyl)phenyl]-1,8-diazaspiro[4.5]decan-2-one is CS(=O)(=O)c1ccc(-c2ccc(F)cc2N2C(=O)C/C(=N\c3ccc(F)cc3F)C23CCN(Cc2ccccc2)CC3)cc1.
What is the InChIKey of 8-benzyl-4-(2,4-difluorophenyl)imino-1-[5-fluoro-2-(4-methylsulfonylphenyl)phenyl]-1,8-diazaspiro[4.5]decan-2-one?
The InChIKey is PBWZNRWULRKMMD-WAQNPYFYSA-N. The full InChI is InChI=1S/C34H30F3N3O3S/c1-44(42,43)27-11-7-24(8-12-27)28-13-9-26(36)20-31(28)40-33(41)21-32(38-30-14-10-25(35)19-29(30)37)34(40)15-17-39(18-16-34)22-23-5-3-2-4-6-23/h2-14,19-20H,15-18,21-22H2,1H3/b38-32+.
What are the key properties of 8-benzyl-4-(2,4-difluorophenyl)imino-1-[5-fluoro-2-(4-methylsulfonylphenyl)phenyl]-1,8-diazaspiro[4.5]decan-2-one?
8-benzyl-4-(2,4-difluorophenyl)imino-1-[5-fluoro-2-(4-methylsulfonylphenyl)phenyl]-1,8-diazaspiro[4.5]decan-2-one has a molecular weight of 617.69 g/mol, XLogP of 6.72, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-benzyl-4-(2,4-difluorophenyl)imino-1-[5-fluoro-2-(4-methylsulfonylphenyl)phenyl]-1,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 90722659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).