N-[5-[(5R)-7-chloro-4,4-difluoro-5-hydroxy-3,5-dihydro-2H-1-benzazepine-1-carbonyl]-2-pyridinyl]-5-fluoro-2-phenylbenzamide

C29H21ClF3N3O3 — CID 137373465

About N-[5-[(5R)-7-chloro-4,4-difluoro-5-hydroxy-3,5-dihydro-2H-1-benzazepine-1-carbonyl]-2-pyridinyl]-5-fluoro-2-phenylbenzamide

N-[5-[(5R)-7-chloro-4,4-difluoro-5-hydroxy-3,5-dihydro-2H-1-benzazepine-1-carbonyl]-2-pyridinyl]-5-fluoro-2-phenylbenzamide (PubChem CID 137373465) has the molecular formula C29H21ClF3N3O3 and a molecular weight of 551.95 g/mol. Its IUPAC name is N-[5-[(5R)-7-chloro-4,4-difluoro-5-hydroxy-3,5-dihydro-2H-1-benzazepine-1-carbonyl]-2-pyridinyl]-5-fluoro-2-phenylbenzamide.

Molecular Properties

• Compound Name: N-[5-[(5R)-7-chloro-4,4-difluoro-5-hydroxy-3,5-dihydro-2H-1-benzazepine-1-carbonyl]-2-pyridinyl]-5-fluoro-2-phenylbenzamide
• PubChem CID: 137373465
• Molecular Formula: C29H21ClF3N3O3
• Molecular Weight: 551.95 g/mol
• Exact Mass: 551.12
• IUPAC Name: N-[5-[(5R)-7-chloro-4,4-difluoro-5-hydroxy-3,5-dihydro-2H-1-benzazepine-1-carbonyl]-2-pyridinyl]-5-fluoro-2-phenylbenzamide
• SMILES: O=C(Nc1ccc(C(=O)N2CCC(F)(F)[C@H](O)c3cc(Cl)ccc32)cn1)c1cc(F)ccc1-c1ccccc1
• InChI: InChI=1S/C29H21ClF3N3O3/c30-19-7-10-24-23(14-19)26(37)29(32,33)12-13-36(24)28(39)18-6-11-25(34-16-18)35-27(38)22-15-20(31)8-9-21(22)17-4-2-1-3-5-17/h1-11,14-16,26,37H,12-13H2,(H,34,35,38)/t26-/m1/s1
• InChIKey: BIXBEZFPUQZKMO-AREMUKBSSA-N
• XLogP: 6.51
• TPSA: 82.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.95
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[5-[(5R)-7-chloro-4,4-difluoro-5-hydroxy-3,5-dihydro-2H-1-benzazepine-1-carbonyl]-2-pyridinyl]-5-fluoro-2-phenylbenzamide (CID 137373465) is N-[5-[(5R)-7-chloro-4,4-difluoro-5-hydroxy-3,5-dihydro-2H-1-benzazepine-1-carbonyl]-2-pyridinyl]-5-fluoro-2-phenylbenzamide.

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

The canonical SMILES for N-[5-[(5R)-7-chloro-4,4-difluoro-5-hydroxy-3,5-dihydro-2H-1-benzazepine-1-carbonyl]-2-pyridinyl]-5-fluoro-2-phenylbenzamide is O=C(Nc1ccc(C(=O)N2CCC(F)(F)[C@H](O)c3cc(Cl)ccc32)cn1)c1cc(F)ccc1-c1ccccc1.

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

The InChIKey is BIXBEZFPUQZKMO-AREMUKBSSA-N. The full InChI is InChI=1S/C29H21ClF3N3O3/c30-19-7-10-24-23(14-19)26(37)29(32,33)12-13-36(24)28(39)18-6-11-25(34-16-18)35-27(38)22-15-20(31)8-9-21(22)17-4-2-1-3-5-17/h1-11,14-16,26,37H,12-13H2,(H,34,35,38)/t26-/m1/s1.

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

N-[5-[(5R)-7-chloro-4,4-difluoro-5-hydroxy-3,5-dihydro-2H-1-benzazepine-1-carbonyl]-2-pyridinyl]-5-fluoro-2-phenylbenzamide has a molecular weight of 551.95 g/mol, XLogP of 6.51, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(5R)-7-chloro-4,4-difluoro-5-hydroxy-3,5-dihydro-2H-1-benzazepine-1-carbonyl]-2-pyridinyl]-5-fluoro-2-phenylbenzamide is sourced from PubChem (CID 137373465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).