5-chloro-N-[4-[2-[2-(2-fluoro-6-methylphenyl)acetyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide

C41H36ClFN4O4S — CID 159243423

About 5-chloro-N-[4-[2-[2-(2-fluoro-6-methylphenyl)acetyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide

5-chloro-N-[4-[2-[2-(2-fluoro-6-methylphenyl)acetyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide (PubChem CID 159243423) has the molecular formula C41H36ClFN4O4S and a molecular weight of 735.28 g/mol. Its IUPAC name is 5-chloro-N-[4-[2-[2-(2-fluoro-6-methylphenyl)acetyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-N-[4-[2-[2-(2-fluoro-6-methylphenyl)acetyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide
• PubChem CID: 159243423
• Molecular Formula: C41H36ClFN4O4S
• Molecular Weight: 735.28 g/mol
• Exact Mass: 734.21
• IUPAC Name: 5-chloro-N-[4-[2-[2-(2-fluoro-6-methylphenyl)acetyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide
• SMILES: Cc1cccc(F)c1CC(=O)c1cc2c(s1)-c1ccccc1N(C(=O)c1ccc(NC(=O)c3cc(Cl)cnc3N3CC4(CCOCC4)C3)cc1)CC2
• InChI: InChI=1S/C41H36ClFN4O4S/c1-25-5-4-7-33(43)31(25)21-35(48)36-19-27-13-16-47(34-8-3-2-6-30(34)37(27)52-36)40(50)26-9-11-29(12-10-26)45-39(49)32-20-28(42)22-44-38(32)46-23-41(24-46)14-17-51-18-15-41/h2-12,19-20,22H,13-18,21,23-24H2,1H3,(H,45,49)
• InChIKey: KUJMFKOEBSNCTC-UHFFFAOYSA-N
• XLogP: 8.41
• TPSA: 91.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.28
LogP ≤ 5	8.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[4-[2-[2-(2-fluoro-6-methylphenyl)acetyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide?

The IUPAC name of 5-chloro-N-[4-[2-[2-(2-fluoro-6-methylphenyl)acetyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide (CID 159243423) is 5-chloro-N-[4-[2-[2-(2-fluoro-6-methylphenyl)acetyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide.

What is the SMILES notation for 5-chloro-N-[4-[2-[2-(2-fluoro-6-methylphenyl)acetyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide?

The canonical SMILES for 5-chloro-N-[4-[2-[2-(2-fluoro-6-methylphenyl)acetyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide is Cc1cccc(F)c1CC(=O)c1cc2c(s1)-c1ccccc1N(C(=O)c1ccc(NC(=O)c3cc(Cl)cnc3N3CC4(CCOCC4)C3)cc1)CC2.

What is the InChIKey of 5-chloro-N-[4-[2-[2-(2-fluoro-6-methylphenyl)acetyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide?

The InChIKey is KUJMFKOEBSNCTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H36ClFN4O4S/c1-25-5-4-7-33(43)31(25)21-35(48)36-19-27-13-16-47(34-8-3-2-6-30(34)37(27)52-36)40(50)26-9-11-29(12-10-26)45-39(49)32-20-28(42)22-44-38(32)46-23-41(24-46)14-17-51-18-15-41/h2-12,19-20,22H,13-18,21,23-24H2,1H3,(H,45,49).

What are the key properties of 5-chloro-N-[4-[2-[2-(2-fluoro-6-methylphenyl)acetyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide?

5-chloro-N-[4-[2-[2-(2-fluoro-6-methylphenyl)acetyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide has a molecular weight of 735.28 g/mol, XLogP of 8.41, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[4-[2-[2-(2-fluoro-6-methylphenyl)acetyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide is sourced from PubChem (CID 159243423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).