(4S,7S)-4-(4-bromophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile

C23H19BrN2O — CID 1098875

About (4S,7S)-4-(4-bromophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile

(4S,7S)-4-(4-bromophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile (PubChem CID 1098875) has the molecular formula C23H19BrN2O and a molecular weight of 419.32 g/mol. Its IUPAC name is (4S,7S)-4-(4-bromophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: (4S,7S)-4-(4-bromophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
• PubChem CID: 1098875
• Molecular Formula: C23H19BrN2O
• Molecular Weight: 419.32 g/mol
• Exact Mass: 418.07
• IUPAC Name: (4S,7S)-4-(4-bromophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
• SMILES: CC1=C(C#N)[C@H](c2ccc(Br)cc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1
• InChI: InChI=1S/C23H19BrN2O/c1-14-19(13-25)22(16-7-9-18(24)10-8-16)23-20(26-14)11-17(12-21(23)27)15-5-3-2-4-6-15/h2-10,17,22,26H,11-12H2,1H3/t17-,22-/m0/s1
• InChIKey: IVBFHZGZKMUSMP-JTSKRJEESA-N
• XLogP: 5.33
• TPSA: 52.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	419.32
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (4S,7S)-4-(4-bromophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile?

The IUPAC name of (4S,7S)-4-(4-bromophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile (CID 1098875) is (4S,7S)-4-(4-bromophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile.

What is the SMILES notation for (4S,7S)-4-(4-bromophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile?

The canonical SMILES for (4S,7S)-4-(4-bromophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile is CC1=C(C#N)[C@H](c2ccc(Br)cc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1.

What is the InChIKey of (4S,7S)-4-(4-bromophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile?

The InChIKey is IVBFHZGZKMUSMP-JTSKRJEESA-N. The full InChI is InChI=1S/C23H19BrN2O/c1-14-19(13-25)22(16-7-9-18(24)10-8-16)23-20(26-14)11-17(12-21(23)27)15-5-3-2-4-6-15/h2-10,17,22,26H,11-12H2,1H3/t17-,22-/m0/s1.

What are the key properties of (4S,7S)-4-(4-bromophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile?

(4S,7S)-4-(4-bromophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile has a molecular weight of 419.32 g/mol, XLogP of 5.33, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7S)-4-(4-bromophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile is sourced from PubChem (CID 1098875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).