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

C24H17Cl3F3N3O4 — CID 137373455

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

2,4-dichloro-N-[5-[(5R)-7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carbonyl]-2-pyridinyl]-5-fluorobenzamide (PubChem CID 137373455) has the molecular formula C24H17Cl3F3N3O4 and a molecular weight of 574.77 g/mol. Its IUPAC name is 2,4-dichloro-N-[5-[(5R)-7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carbonyl]-2-pyridinyl]-5-fluorobenzamide.

Molecular Properties

• Compound Name: 2,4-dichloro-N-[5-[(5R)-7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carbonyl]-2-pyridinyl]-5-fluorobenzamide
• PubChem CID: 137373455
• Molecular Formula: C24H17Cl3F3N3O4
• Molecular Weight: 574.77 g/mol
• Exact Mass: 573.02
• IUPAC Name: 2,4-dichloro-N-[5-[(5R)-7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carbonyl]-2-pyridinyl]-5-fluorobenzamide
• SMILES: O=C(Nc1ccc(C(=O)N2CCC(F)(F)[C@](O)(CO)c3cc(Cl)ccc32)cn1)c1cc(F)c(Cl)cc1Cl
• InChI: InChI=1S/C24H17Cl3F3N3O4/c25-13-2-3-19-15(7-13)23(37,11-34)24(29,30)5-6-33(19)22(36)12-1-4-20(31-10-12)32-21(35)14-8-18(28)17(27)9-16(14)26/h1-4,7-10,34,37H,5-6,11H2,(H,31,32,35)/t23-/m0/s1
• InChIKey: WVUXVLADQRMNFY-QHCPKHFHSA-N
• XLogP: 5.30
• TPSA: 102.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.77
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2,4-dichloro-N-[5-[(5R)-7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carbonyl]-2-pyridinyl]-5-fluorobenzamide (CID 137373455) is 2,4-dichloro-N-[5-[(5R)-7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carbonyl]-2-pyridinyl]-5-fluorobenzamide.

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

The canonical SMILES for 2,4-dichloro-N-[5-[(5R)-7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carbonyl]-2-pyridinyl]-5-fluorobenzamide is O=C(Nc1ccc(C(=O)N2CCC(F)(F)[C@](O)(CO)c3cc(Cl)ccc32)cn1)c1cc(F)c(Cl)cc1Cl.

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

The InChIKey is WVUXVLADQRMNFY-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H17Cl3F3N3O4/c25-13-2-3-19-15(7-13)23(37,11-34)24(29,30)5-6-33(19)22(36)12-1-4-20(31-10-12)32-21(35)14-8-18(28)17(27)9-16(14)26/h1-4,7-10,34,37H,5-6,11H2,(H,31,32,35)/t23-/m0/s1.

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

2,4-dichloro-N-[5-[(5R)-7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carbonyl]-2-pyridinyl]-5-fluorobenzamide has a molecular weight of 574.77 g/mol, XLogP of 5.30, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dichloro-N-[5-[(5R)-7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carbonyl]-2-pyridinyl]-5-fluorobenzamide is sourced from PubChem (CID 137373455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).