5-[7-(difluoromethyl)-1-[(2R)-2-methyl-4-oxo-1,2,3,5-tetrahydro-1-benzazepin-9-yl]-3,4-dihydro-2H-quinolin-6-yl]-N-methylpyridine-2-carboxamide

C28H28F2N4O2 — CID 158935370

About 5-[7-(difluoromethyl)-1-[(2R)-2-methyl-4-oxo-1,2,3,5-tetrahydro-1-benzazepin-9-yl]-3,4-dihydro-2H-quinolin-6-yl]-N-methylpyridine-2-carboxamide

5-[7-(difluoromethyl)-1-[(2R)-2-methyl-4-oxo-1,2,3,5-tetrahydro-1-benzazepin-9-yl]-3,4-dihydro-2H-quinolin-6-yl]-N-methylpyridine-2-carboxamide (PubChem CID 158935370) has the molecular formula C28H28F2N4O2 and a molecular weight of 490.55 g/mol. Its IUPAC name is 5-[7-(difluoromethyl)-1-[(2R)-2-methyl-4-oxo-1,2,3,5-tetrahydro-1-benzazepin-9-yl]-3,4-dihydro-2H-quinolin-6-yl]-N-methylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[7-(difluoromethyl)-1-[(2R)-2-methyl-4-oxo-1,2,3,5-tetrahydro-1-benzazepin-9-yl]-3,4-dihydro-2H-quinolin-6-yl]-N-methylpyridine-2-carboxamide
• PubChem CID: 158935370
• Molecular Formula: C28H28F2N4O2
• Molecular Weight: 490.55 g/mol
• Exact Mass: 490.22
• IUPAC Name: 5-[7-(difluoromethyl)-1-[(2R)-2-methyl-4-oxo-1,2,3,5-tetrahydro-1-benzazepin-9-yl]-3,4-dihydro-2H-quinolin-6-yl]-N-methylpyridine-2-carboxamide
• SMILES: CNC(=O)c1ccc(-c2cc3c(cc2C(F)F)N(c2cccc4c2N[C@H](C)CC(=O)C4)CCC3)cn1
• InChI: InChI=1S/C28H28F2N4O2/c1-16-11-20(35)12-18-5-3-7-24(26(18)33-16)34-10-4-6-17-13-21(22(27(29)30)14-25(17)34)19-8-9-23(32-15-19)28(36)31-2/h3,5,7-9,13-16,27,33H,4,6,10-12H2,1-2H3,(H,31,36)/t16-/m1/s1
• InChIKey: JJOSFCNXYWBDIQ-MRXNPFEDSA-N
• XLogP: 5.45
• TPSA: 74.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.55
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[7-(difluoromethyl)-1-[(2R)-2-methyl-4-oxo-1,2,3,5-tetrahydro-1-benzazepin-9-yl]-3,4-dihydro-2H-quinolin-6-yl]-N-methylpyridine-2-carboxamide?

The IUPAC name of 5-[7-(difluoromethyl)-1-[(2R)-2-methyl-4-oxo-1,2,3,5-tetrahydro-1-benzazepin-9-yl]-3,4-dihydro-2H-quinolin-6-yl]-N-methylpyridine-2-carboxamide (CID 158935370) is 5-[7-(difluoromethyl)-1-[(2R)-2-methyl-4-oxo-1,2,3,5-tetrahydro-1-benzazepin-9-yl]-3,4-dihydro-2H-quinolin-6-yl]-N-methylpyridine-2-carboxamide.

What is the SMILES notation for 5-[7-(difluoromethyl)-1-[(2R)-2-methyl-4-oxo-1,2,3,5-tetrahydro-1-benzazepin-9-yl]-3,4-dihydro-2H-quinolin-6-yl]-N-methylpyridine-2-carboxamide?

The canonical SMILES for 5-[7-(difluoromethyl)-1-[(2R)-2-methyl-4-oxo-1,2,3,5-tetrahydro-1-benzazepin-9-yl]-3,4-dihydro-2H-quinolin-6-yl]-N-methylpyridine-2-carboxamide is CNC(=O)c1ccc(-c2cc3c(cc2C(F)F)N(c2cccc4c2N[C@H](C)CC(=O)C4)CCC3)cn1.

What is the InChIKey of 5-[7-(difluoromethyl)-1-[(2R)-2-methyl-4-oxo-1,2,3,5-tetrahydro-1-benzazepin-9-yl]-3,4-dihydro-2H-quinolin-6-yl]-N-methylpyridine-2-carboxamide?

The InChIKey is JJOSFCNXYWBDIQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C28H28F2N4O2/c1-16-11-20(35)12-18-5-3-7-24(26(18)33-16)34-10-4-6-17-13-21(22(27(29)30)14-25(17)34)19-8-9-23(32-15-19)28(36)31-2/h3,5,7-9,13-16,27,33H,4,6,10-12H2,1-2H3,(H,31,36)/t16-/m1/s1.

What are the key properties of 5-[7-(difluoromethyl)-1-[(2R)-2-methyl-4-oxo-1,2,3,5-tetrahydro-1-benzazepin-9-yl]-3,4-dihydro-2H-quinolin-6-yl]-N-methylpyridine-2-carboxamide?

5-[7-(difluoromethyl)-1-[(2R)-2-methyl-4-oxo-1,2,3,5-tetrahydro-1-benzazepin-9-yl]-3,4-dihydro-2H-quinolin-6-yl]-N-methylpyridine-2-carboxamide has a molecular weight of 490.55 g/mol, XLogP of 5.45, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[7-(difluoromethyl)-1-[(2R)-2-methyl-4-oxo-1,2,3,5-tetrahydro-1-benzazepin-9-yl]-3,4-dihydro-2H-quinolin-6-yl]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 158935370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).