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

C24H18Cl3F2N3O4 — CID 137373446

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

2,3-dichloro-N-[5-[(5S)-7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carbonyl]-2-pyridinyl]benzamide (PubChem CID 137373446) has the molecular formula C24H18Cl3F2N3O4 and a molecular weight of 556.78 g/mol. Its IUPAC name is 2,3-dichloro-N-[5-[(5S)-7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carbonyl]-2-pyridinyl]benzamide.

Molecular Properties

• Compound Name: 2,3-dichloro-N-[5-[(5S)-7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carbonyl]-2-pyridinyl]benzamide
• PubChem CID: 137373446
• Molecular Formula: C24H18Cl3F2N3O4
• Molecular Weight: 556.78 g/mol
• Exact Mass: 555.03
• IUPAC Name: 2,3-dichloro-N-[5-[(5S)-7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carbonyl]-2-pyridinyl]benzamide
• SMILES: O=C(Nc1ccc(C(=O)N2CCC(F)(F)[C@@](O)(CO)c3cc(Cl)ccc32)cn1)c1cccc(Cl)c1Cl
• InChI: InChI=1S/C24H18Cl3F2N3O4/c25-14-5-6-18-16(10-14)23(36,12-33)24(28,29)8-9-32(18)22(35)13-4-7-19(30-11-13)31-21(34)15-2-1-3-17(26)20(15)27/h1-7,10-11,33,36H,8-9,12H2,(H,30,31,34)/t23-/m1/s1
• InChIKey: WYSXVGDUVQBHMA-HSZRJFAPSA-N
• XLogP: 5.16
• TPSA: 102.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.78
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2,3-dichloro-N-[5-[(5S)-7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carbonyl]-2-pyridinyl]benzamide (CID 137373446) is 2,3-dichloro-N-[5-[(5S)-7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carbonyl]-2-pyridinyl]benzamide.

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

The canonical SMILES for 2,3-dichloro-N-[5-[(5S)-7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carbonyl]-2-pyridinyl]benzamide is O=C(Nc1ccc(C(=O)N2CCC(F)(F)[C@@](O)(CO)c3cc(Cl)ccc32)cn1)c1cccc(Cl)c1Cl.

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

The InChIKey is WYSXVGDUVQBHMA-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H18Cl3F2N3O4/c25-14-5-6-18-16(10-14)23(36,12-33)24(28,29)8-9-32(18)22(35)13-4-7-19(30-11-13)31-21(34)15-2-1-3-17(26)20(15)27/h1-7,10-11,33,36H,8-9,12H2,(H,30,31,34)/t23-/m1/s1.

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

2,3-dichloro-N-[5-[(5S)-7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carbonyl]-2-pyridinyl]benzamide has a molecular weight of 556.78 g/mol, XLogP of 5.16, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-dichloro-N-[5-[(5S)-7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carbonyl]-2-pyridinyl]benzamide is sourced from PubChem (CID 137373446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).