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

C29H22ClF3N4O4 — CID 153301611

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

N-[5-[(5R)-7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carbonyl]pyrazin-2-yl]-5-fluoro-2-phenylbenzamide (PubChem CID 153301611) has the molecular formula C29H22ClF3N4O4 and a molecular weight of 582.97 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]pyrazin-2-yl]-5-fluoro-2-phenylbenzamide.

Molecular Properties

• Compound Name: N-[5-[(5R)-7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carbonyl]pyrazin-2-yl]-5-fluoro-2-phenylbenzamide
• PubChem CID: 153301611
• Molecular Formula: C29H22ClF3N4O4
• Molecular Weight: 582.97 g/mol
• Exact Mass: 582.13
• IUPAC Name: N-[5-[(5R)-7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carbonyl]pyrazin-2-yl]-5-fluoro-2-phenylbenzamide
• SMILES: O=C(Nc1cnc(C(=O)N2CCC(F)(F)[C@](O)(CO)c3cc(Cl)ccc32)cn1)c1cc(F)ccc1-c1ccccc1
• InChI: InChI=1S/C29H22ClF3N4O4/c30-18-6-9-24-22(12-18)28(41,16-38)29(32,33)10-11-37(24)27(40)23-14-35-25(15-34-23)36-26(39)21-13-19(31)7-8-20(21)17-4-2-1-3-5-17/h1-9,12-15,38,41H,10-11,16H2,(H,35,36,39)/t28-/m0/s1
• InChIKey: SQJSYFMRNCNSJL-NDEPHWFRSA-N
• XLogP: 5.05
• TPSA: 115.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.97
LogP ≤ 5	5.05
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]pyrazin-2-yl]-5-fluoro-2-phenylbenzamide?

The IUPAC name of N-[5-[(5R)-7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carbonyl]pyrazin-2-yl]-5-fluoro-2-phenylbenzamide (CID 153301611) is N-[5-[(5R)-7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carbonyl]pyrazin-2-yl]-5-fluoro-2-phenylbenzamide.

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]pyrazin-2-yl]-5-fluoro-2-phenylbenzamide?

The canonical SMILES for N-[5-[(5R)-7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carbonyl]pyrazin-2-yl]-5-fluoro-2-phenylbenzamide is O=C(Nc1cnc(C(=O)N2CCC(F)(F)[C@](O)(CO)c3cc(Cl)ccc32)cn1)c1cc(F)ccc1-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]pyrazin-2-yl]-5-fluoro-2-phenylbenzamide?

The InChIKey is SQJSYFMRNCNSJL-NDEPHWFRSA-N. The full InChI is InChI=1S/C29H22ClF3N4O4/c30-18-6-9-24-22(12-18)28(41,16-38)29(32,33)10-11-37(24)27(40)23-14-35-25(15-34-23)36-26(39)21-13-19(31)7-8-20(21)17-4-2-1-3-5-17/h1-9,12-15,38,41H,10-11,16H2,(H,35,36,39)/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]pyrazin-2-yl]-5-fluoro-2-phenylbenzamide?

N-[5-[(5R)-7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carbonyl]pyrazin-2-yl]-5-fluoro-2-phenylbenzamide has a molecular weight of 582.97 g/mol, XLogP of 5.05, 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]pyrazin-2-yl]-5-fluoro-2-phenylbenzamide is sourced from PubChem (CID 153301611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).