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

C28H23BrFN3O2 — CID 1023090

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

(4R,7R)-N-(5-bromo-2-pyridinyl)-4-(3-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide (PubChem CID 1023090) has the molecular formula C28H23BrFN3O2 and a molecular weight of 532.41 g/mol. Its IUPAC name is (4R,7R)-N-(5-bromo-2-pyridinyl)-4-(3-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide.

Molecular Properties

• Compound Name: (4R,7R)-N-(5-bromo-2-pyridinyl)-4-(3-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
• PubChem CID: 1023090
• Molecular Formula: C28H23BrFN3O2
• Molecular Weight: 532.41 g/mol
• Exact Mass: 531.10
• IUPAC Name: (4R,7R)-N-(5-bromo-2-pyridinyl)-4-(3-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
• SMILES: CC1=C(C(=O)Nc2ccc(Br)cn2)[C@H](c2cccc(F)c2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1
• InChI: InChI=1S/C28H23BrFN3O2/c1-16-25(28(35)33-24-11-10-20(29)15-31-24)26(18-8-5-9-21(30)12-18)27-22(32-16)13-19(14-23(27)34)17-6-3-2-4-7-17/h2-12,15,19,26,32H,13-14H2,1H3,(H,31,33,35)/t19-,26+/m1/s1
• InChIKey: VUINUBTWTQASKR-BCHFMIIMSA-N
• XLogP: 5.98
• TPSA: 71.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.41
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (4R,7R)-N-(5-bromo-2-pyridinyl)-4-(3-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide (CID 1023090) is (4R,7R)-N-(5-bromo-2-pyridinyl)-4-(3-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide.

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

The canonical SMILES for (4R,7R)-N-(5-bromo-2-pyridinyl)-4-(3-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide is CC1=C(C(=O)Nc2ccc(Br)cn2)[C@H](c2cccc(F)c2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1.

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

The InChIKey is VUINUBTWTQASKR-BCHFMIIMSA-N. The full InChI is InChI=1S/C28H23BrFN3O2/c1-16-25(28(35)33-24-11-10-20(29)15-31-24)26(18-8-5-9-21(30)12-18)27-22(32-16)13-19(14-23(27)34)17-6-3-2-4-7-17/h2-12,15,19,26,32H,13-14H2,1H3,(H,31,33,35)/t19-,26+/m1/s1.

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

(4R,7R)-N-(5-bromo-2-pyridinyl)-4-(3-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide has a molecular weight of 532.41 g/mol, XLogP of 5.98, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7R)-N-(5-bromo-2-pyridinyl)-4-(3-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide is sourced from PubChem (CID 1023090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).