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

C24H18Cl2F3N3O4 — CID 137373449

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

2-chloro-N-[5-[(5S)-7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carbonyl]-2-pyridinyl]-5-fluorobenzamide (PubChem CID 137373449) has the molecular formula C24H18Cl2F3N3O4 and a molecular weight of 540.33 g/mol. Its IUPAC name is 2-chloro-N-[5-[(5S)-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-chloro-N-[5-[(5S)-7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carbonyl]-2-pyridinyl]-5-fluorobenzamide
• PubChem CID: 137373449
• Molecular Formula: C24H18Cl2F3N3O4
• Molecular Weight: 540.33 g/mol
• Exact Mass: 539.06
• IUPAC Name: 2-chloro-N-[5-[(5S)-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)ccc1Cl
• InChI: InChI=1S/C24H18Cl2F3N3O4/c25-14-2-5-19-17(9-14)23(36,12-33)24(28,29)7-8-32(19)22(35)13-1-6-20(30-11-13)31-21(34)16-10-15(27)3-4-18(16)26/h1-6,9-11,33,36H,7-8,12H2,(H,30,31,34)/t23-/m1/s1
• InChIKey: VNCFVGYDURWITA-HSZRJFAPSA-N
• XLogP: 4.65
• TPSA: 102.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.33
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[5-[(5S)-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-chloro-N-[5-[(5S)-7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carbonyl]-2-pyridinyl]-5-fluorobenzamide (CID 137373449) is 2-chloro-N-[5-[(5S)-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-chloro-N-[5-[(5S)-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-chloro-N-[5-[(5S)-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)ccc1Cl.

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

The InChIKey is VNCFVGYDURWITA-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H18Cl2F3N3O4/c25-14-2-5-19-17(9-14)23(36,12-33)24(28,29)7-8-32(19)22(35)13-1-6-20(30-11-13)31-21(34)16-10-15(27)3-4-18(16)26/h1-6,9-11,33,36H,7-8,12H2,(H,30,31,34)/t23-/m1/s1.

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

2-chloro-N-[5-[(5S)-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 540.33 g/mol, XLogP of 4.65, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[5-[(5S)-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 137373449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).