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

C30H23ClF3N3O4 — CID 153301597

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

N-[5-[7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carbonyl]-2-pyridinyl]-5-fluoro-2-phenylbenzamide (PubChem CID 153301597) has the molecular formula C30H23ClF3N3O4 and a molecular weight of 581.98 g/mol. Its IUPAC name is N-[5-[7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carbonyl]-2-pyridinyl]-5-fluoro-2-phenylbenzamide.

Molecular Properties

• Compound Name: N-[5-[7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carbonyl]-2-pyridinyl]-5-fluoro-2-phenylbenzamide
• PubChem CID: 153301597
• Molecular Formula: C30H23ClF3N3O4
• Molecular Weight: 581.98 g/mol
• Exact Mass: 581.13
• IUPAC Name: N-[5-[7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carbonyl]-2-pyridinyl]-5-fluoro-2-phenylbenzamide
• SMILES: O=C(Nc1ccc(C(=O)N2CCC(F)(F)C(O)(CO)c3cc(Cl)ccc32)cn1)c1cc(F)ccc1-c1ccccc1
• InChI: InChI=1S/C30H23ClF3N3O4/c31-20-7-10-25-24(14-20)29(41,17-38)30(33,34)12-13-37(25)28(40)19-6-11-26(35-16-19)36-27(39)23-15-21(32)8-9-22(23)18-4-2-1-3-5-18/h1-11,14-16,38,41H,12-13,17H2,(H,35,36,39)
• InChIKey: XBUNJUWNIQXNFL-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 102.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.98
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[5-[7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carbonyl]-2-pyridinyl]-5-fluoro-2-phenylbenzamide (CID 153301597) is N-[5-[7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carbonyl]-2-pyridinyl]-5-fluoro-2-phenylbenzamide.

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

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

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

The InChIKey is XBUNJUWNIQXNFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23ClF3N3O4/c31-20-7-10-25-24(14-20)29(41,17-38)30(33,34)12-13-37(25)28(40)19-6-11-26(35-16-19)36-27(39)23-15-21(32)8-9-22(23)18-4-2-1-3-5-18/h1-11,14-16,38,41H,12-13,17H2,(H,35,36,39).

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

N-[5-[7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carbonyl]-2-pyridinyl]-5-fluoro-2-phenylbenzamide has a molecular weight of 581.98 g/mol, XLogP of 5.66, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carbonyl]-2-pyridinyl]-5-fluoro-2-phenylbenzamide is sourced from PubChem (CID 153301597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).