(4S,7S)-4-(2-chlorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile

C23H19ClN2O — CID 6960684

About (4S,7S)-4-(2-chlorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile

(4S,7S)-4-(2-chlorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile (PubChem CID 6960684) has the molecular formula C23H19ClN2O and a molecular weight of 374.87 g/mol. Its IUPAC name is (4S,7S)-4-(2-chlorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: (4S,7S)-4-(2-chlorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile
• PubChem CID: 6960684
• Molecular Formula: C23H19ClN2O
• Molecular Weight: 374.87 g/mol
• Exact Mass: 374.12
• IUPAC Name: (4S,7S)-4-(2-chlorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile
• SMILES: CC1=NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H](c2ccccc2Cl)C1C#N
• InChI: InChI=1S/C23H19ClN2O/c1-14-18(13-25)22(17-9-5-6-10-19(17)24)23-20(26-14)11-16(12-21(23)27)15-7-3-2-4-8-15/h2-10,16,18,22H,11-12H2,1H3/t16-,18?,22-/m0/s1
• InChIKey: PQRVCROXSINOLN-QCQPBBGPSA-N
• XLogP: 5.44
• TPSA: 53.22 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	374.87
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of (4S,7S)-4-(2-chlorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile (CID 6960684) is (4S,7S)-4-(2-chlorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile.

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

The canonical SMILES for (4S,7S)-4-(2-chlorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile is CC1=NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H](c2ccccc2Cl)C1C#N.

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

The InChIKey is PQRVCROXSINOLN-QCQPBBGPSA-N. The full InChI is InChI=1S/C23H19ClN2O/c1-14-18(13-25)22(17-9-5-6-10-19(17)24)23-20(26-14)11-16(12-21(23)27)15-7-3-2-4-8-15/h2-10,16,18,22H,11-12H2,1H3/t16-,18?,22-/m0/s1.

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

(4S,7S)-4-(2-chlorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile has a molecular weight of 374.87 g/mol, XLogP of 5.44, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7S)-4-(2-chlorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile is sourced from PubChem (CID 6960684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).