(4R,7S)-4-(4-chlorophenyl)-N-(4-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide

C29H24ClFN2O2 — CID 1340122

About (4R,7S)-4-(4-chlorophenyl)-N-(4-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide

(4R,7S)-4-(4-chlorophenyl)-N-(4-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide (PubChem CID 1340122) has the molecular formula C29H24ClFN2O2 and a molecular weight of 486.97 g/mol. Its IUPAC name is (4R,7S)-4-(4-chlorophenyl)-N-(4-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide.

Molecular Properties

• Compound Name: (4R,7S)-4-(4-chlorophenyl)-N-(4-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
• PubChem CID: 1340122
• Molecular Formula: C29H24ClFN2O2
• Molecular Weight: 486.97 g/mol
• Exact Mass: 486.15
• IUPAC Name: (4R,7S)-4-(4-chlorophenyl)-N-(4-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
• SMILES: CC1=C(C(=O)Nc2ccc(F)cc2)[C@H](c2ccc(Cl)cc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1
• InChI: InChI=1S/C29H24ClFN2O2/c1-17-26(29(35)33-23-13-11-22(31)12-14-23)27(19-7-9-21(30)10-8-19)28-24(32-17)15-20(16-25(28)34)18-5-3-2-4-6-18/h2-14,20,27,32H,15-16H2,1H3,(H,33,35)/t20-,27-/m0/s1
• InChIKey: NJDNLAXXQYLKLL-DCFHFQCYSA-N
• XLogP: 6.48
• TPSA: 58.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.97
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (4R,7S)-4-(4-chlorophenyl)-N-(4-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?

The IUPAC name of (4R,7S)-4-(4-chlorophenyl)-N-(4-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide (CID 1340122) is (4R,7S)-4-(4-chlorophenyl)-N-(4-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide.

What is the SMILES notation for (4R,7S)-4-(4-chlorophenyl)-N-(4-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?

The canonical SMILES for (4R,7S)-4-(4-chlorophenyl)-N-(4-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide is CC1=C(C(=O)Nc2ccc(F)cc2)[C@H](c2ccc(Cl)cc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1.

What is the InChIKey of (4R,7S)-4-(4-chlorophenyl)-N-(4-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?

The InChIKey is NJDNLAXXQYLKLL-DCFHFQCYSA-N. The full InChI is InChI=1S/C29H24ClFN2O2/c1-17-26(29(35)33-23-13-11-22(31)12-14-23)27(19-7-9-21(30)10-8-19)28-24(32-17)15-20(16-25(28)34)18-5-3-2-4-6-18/h2-14,20,27,32H,15-16H2,1H3,(H,33,35)/t20-,27-/m0/s1.

What are the key properties of (4R,7S)-4-(4-chlorophenyl)-N-(4-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?

(4R,7S)-4-(4-chlorophenyl)-N-(4-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide has a molecular weight of 486.97 g/mol, XLogP of 6.48, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7S)-4-(4-chlorophenyl)-N-(4-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide is sourced from PubChem (CID 1340122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).