1-(4-chlorophenyl)-2-(4-fluorophenyl)-N-[(3S)-1-methyl-2-oxoazepan-3-yl]-3-oxo-2,7-diazaspiro[3.5]nonane-7-carboxamide

C27H30ClFN4O3 — CID 24954510

About 1-(4-chlorophenyl)-2-(4-fluorophenyl)-N-[(3S)-1-methyl-2-oxoazepan-3-yl]-3-oxo-2,7-diazaspiro[3.5]nonane-7-carboxamide

1-(4-chlorophenyl)-2-(4-fluorophenyl)-N-[(3S)-1-methyl-2-oxoazepan-3-yl]-3-oxo-2,7-diazaspiro[3.5]nonane-7-carboxamide (PubChem CID 24954510) has the molecular formula C27H30ClFN4O3 and a molecular weight of 513.01 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-(4-fluorophenyl)-N-[(3S)-1-methyl-2-oxoazepan-3-yl]-3-oxo-2,7-diazaspiro[3.5]nonane-7-carboxamide.

Molecular Properties

• Compound Name: 1-(4-chlorophenyl)-2-(4-fluorophenyl)-N-[(3S)-1-methyl-2-oxoazepan-3-yl]-3-oxo-2,7-diazaspiro[3.5]nonane-7-carboxamide
• PubChem CID: 24954510
• Molecular Formula: C27H30ClFN4O3
• Molecular Weight: 513.01 g/mol
• Exact Mass: 512.20
• IUPAC Name: 1-(4-chlorophenyl)-2-(4-fluorophenyl)-N-[(3S)-1-methyl-2-oxoazepan-3-yl]-3-oxo-2,7-diazaspiro[3.5]nonane-7-carboxamide
• SMILES: CN1CCCC[C@H](NC(=O)N2CCC3(CC2)C(=O)N(c2ccc(F)cc2)C3c2ccc(Cl)cc2)C1=O
• InChI: InChI=1S/C27H30ClFN4O3/c1-31-15-3-2-4-22(24(31)34)30-26(36)32-16-13-27(14-17-32)23(18-5-7-19(28)8-6-18)33(25(27)35)21-11-9-20(29)10-12-21/h5-12,22-23H,2-4,13-17H2,1H3,(H,30,36)/t22-,23?/m0/s1
• InChIKey: KIRRKJAGAOUKBU-NQCNTLBGSA-N
• XLogP: 4.37
• TPSA: 72.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.01
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-(4-fluorophenyl)-N-[(3S)-1-methyl-2-oxoazepan-3-yl]-3-oxo-2,7-diazaspiro[3.5]nonane-7-carboxamide?

The IUPAC name of 1-(4-chlorophenyl)-2-(4-fluorophenyl)-N-[(3S)-1-methyl-2-oxoazepan-3-yl]-3-oxo-2,7-diazaspiro[3.5]nonane-7-carboxamide (CID 24954510) is 1-(4-chlorophenyl)-2-(4-fluorophenyl)-N-[(3S)-1-methyl-2-oxoazepan-3-yl]-3-oxo-2,7-diazaspiro[3.5]nonane-7-carboxamide.

What is the SMILES notation for 1-(4-chlorophenyl)-2-(4-fluorophenyl)-N-[(3S)-1-methyl-2-oxoazepan-3-yl]-3-oxo-2,7-diazaspiro[3.5]nonane-7-carboxamide?

The canonical SMILES for 1-(4-chlorophenyl)-2-(4-fluorophenyl)-N-[(3S)-1-methyl-2-oxoazepan-3-yl]-3-oxo-2,7-diazaspiro[3.5]nonane-7-carboxamide is CN1CCCC[C@H](NC(=O)N2CCC3(CC2)C(=O)N(c2ccc(F)cc2)C3c2ccc(Cl)cc2)C1=O.

What is the InChIKey of 1-(4-chlorophenyl)-2-(4-fluorophenyl)-N-[(3S)-1-methyl-2-oxoazepan-3-yl]-3-oxo-2,7-diazaspiro[3.5]nonane-7-carboxamide?

The InChIKey is KIRRKJAGAOUKBU-NQCNTLBGSA-N. The full InChI is InChI=1S/C27H30ClFN4O3/c1-31-15-3-2-4-22(24(31)34)30-26(36)32-16-13-27(14-17-32)23(18-5-7-19(28)8-6-18)33(25(27)35)21-11-9-20(29)10-12-21/h5-12,22-23H,2-4,13-17H2,1H3,(H,30,36)/t22-,23?/m0/s1.

What are the key properties of 1-(4-chlorophenyl)-2-(4-fluorophenyl)-N-[(3S)-1-methyl-2-oxoazepan-3-yl]-3-oxo-2,7-diazaspiro[3.5]nonane-7-carboxamide?

1-(4-chlorophenyl)-2-(4-fluorophenyl)-N-[(3S)-1-methyl-2-oxoazepan-3-yl]-3-oxo-2,7-diazaspiro[3.5]nonane-7-carboxamide has a molecular weight of 513.01 g/mol, XLogP of 4.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chlorophenyl)-2-(4-fluorophenyl)-N-[(3S)-1-methyl-2-oxoazepan-3-yl]-3-oxo-2,7-diazaspiro[3.5]nonane-7-carboxamide is sourced from PubChem (CID 24954510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).