N-[5-[(5R)-7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carbonyl]-2-pyridinyl]-2-phenylpyridine-3-carboxamide

C29H23ClF2N4O4 — CID 137373483

About N-[5-[(5R)-7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carbonyl]-2-pyridinyl]-2-phenylpyridine-3-carboxamide

N-[5-[(5R)-7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carbonyl]-2-pyridinyl]-2-phenylpyridine-3-carboxamide (PubChem CID 137373483) has the molecular formula C29H23ClF2N4O4 and a molecular weight of 564.98 g/mol. Its IUPAC name is N-[5-[(5R)-7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carbonyl]-2-pyridinyl]-2-phenylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[5-[(5R)-7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carbonyl]-2-pyridinyl]-2-phenylpyridine-3-carboxamide
• PubChem CID: 137373483
• Molecular Formula: C29H23ClF2N4O4
• Molecular Weight: 564.98 g/mol
• Exact Mass: 564.14
• IUPAC Name: N-[5-[(5R)-7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carbonyl]-2-pyridinyl]-2-phenylpyridine-3-carboxamide
• SMILES: O=C(Nc1ccc(C(=O)N2CCC(F)(F)[C@](O)(CO)c3cc(Cl)ccc32)cn1)c1cccnc1-c1ccccc1
• InChI: InChI=1S/C29H23ClF2N4O4/c30-20-9-10-23-22(15-20)28(40,17-37)29(31,32)12-14-36(23)27(39)19-8-11-24(34-16-19)35-26(38)21-7-4-13-33-25(21)18-5-2-1-3-6-18/h1-11,13,15-16,37,40H,12,14,17H2,(H,34,35,38)/t28-/m0/s1
• InChIKey: AUMHCKZMGPUVTB-NDEPHWFRSA-N
• XLogP: 4.91
• TPSA: 115.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.98
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[5-[(5R)-7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carbonyl]-2-pyridinyl]-2-phenylpyridine-3-carboxamide?

The IUPAC name of N-[5-[(5R)-7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carbonyl]-2-pyridinyl]-2-phenylpyridine-3-carboxamide (CID 137373483) is N-[5-[(5R)-7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carbonyl]-2-pyridinyl]-2-phenylpyridine-3-carboxamide.

What is the SMILES notation for N-[5-[(5R)-7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carbonyl]-2-pyridinyl]-2-phenylpyridine-3-carboxamide?

The canonical SMILES for N-[5-[(5R)-7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carbonyl]-2-pyridinyl]-2-phenylpyridine-3-carboxamide is O=C(Nc1ccc(C(=O)N2CCC(F)(F)[C@](O)(CO)c3cc(Cl)ccc32)cn1)c1cccnc1-c1ccccc1.

What is the InChIKey of N-[5-[(5R)-7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carbonyl]-2-pyridinyl]-2-phenylpyridine-3-carboxamide?

The InChIKey is AUMHCKZMGPUVTB-NDEPHWFRSA-N. The full InChI is InChI=1S/C29H23ClF2N4O4/c30-20-9-10-23-22(15-20)28(40,17-37)29(31,32)12-14-36(23)27(39)19-8-11-24(34-16-19)35-26(38)21-7-4-13-33-25(21)18-5-2-1-3-6-18/h1-11,13,15-16,37,40H,12,14,17H2,(H,34,35,38)/t28-/m0/s1.

What are the key properties of N-[5-[(5R)-7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carbonyl]-2-pyridinyl]-2-phenylpyridine-3-carboxamide?

N-[5-[(5R)-7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carbonyl]-2-pyridinyl]-2-phenylpyridine-3-carboxamide has a molecular weight of 564.98 g/mol, XLogP of 4.91, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(5R)-7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carbonyl]-2-pyridinyl]-2-phenylpyridine-3-carboxamide is sourced from PubChem (CID 137373483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).