1-[6-[6-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]-2-(2-fluoro-6-methylphenyl)ethanone

C36H35FN4O3S — CID 158958494

About 1-[6-[6-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]-2-(2-fluoro-6-methylphenyl)ethanone

1-[6-[6-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]-2-(2-fluoro-6-methylphenyl)ethanone (PubChem CID 158958494) has the molecular formula C36H35FN4O3S and a molecular weight of 622.77 g/mol. Its IUPAC name is 1-[6-[6-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]-2-(2-fluoro-6-methylphenyl)ethanone.

Molecular Properties

• Compound Name: 1-[6-[6-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]-2-(2-fluoro-6-methylphenyl)ethanone
• PubChem CID: 158958494
• Molecular Formula: C36H35FN4O3S
• Molecular Weight: 622.77 g/mol
• Exact Mass: 622.24
• IUPAC Name: 1-[6-[6-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]-2-(2-fluoro-6-methylphenyl)ethanone
• SMILES: Cc1cccc(F)c1CC(=O)c1cc2c(s1)-c1ccccc1N(C(=O)c1cccc(N3CCCN(C(=O)C4CC4)CC3)n1)CC2
• InChI: InChI=1S/C36H35FN4O3S/c1-23-7-4-9-28(37)27(23)22-31(42)32-21-25-15-18-41(30-11-3-2-8-26(30)34(25)45-32)36(44)29-10-5-12-33(38-29)39-16-6-17-40(20-19-39)35(43)24-13-14-24/h2-5,7-12,21,24H,6,13-20,22H2,1H3
• InChIKey: JMHWKNUMXYORLN-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 73.82 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.77
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[6-[6-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]-2-(2-fluoro-6-methylphenyl)ethanone?

The IUPAC name of 1-[6-[6-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]-2-(2-fluoro-6-methylphenyl)ethanone (CID 158958494) is 1-[6-[6-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]-2-(2-fluoro-6-methylphenyl)ethanone.

What is the SMILES notation for 1-[6-[6-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]-2-(2-fluoro-6-methylphenyl)ethanone?

The canonical SMILES for 1-[6-[6-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]-2-(2-fluoro-6-methylphenyl)ethanone is Cc1cccc(F)c1CC(=O)c1cc2c(s1)-c1ccccc1N(C(=O)c1cccc(N3CCCN(C(=O)C4CC4)CC3)n1)CC2.

What is the InChIKey of 1-[6-[6-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]-2-(2-fluoro-6-methylphenyl)ethanone?

The InChIKey is JMHWKNUMXYORLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35FN4O3S/c1-23-7-4-9-28(37)27(23)22-31(42)32-21-25-15-18-41(30-11-3-2-8-26(30)34(25)45-32)36(44)29-10-5-12-33(38-29)39-16-6-17-40(20-19-39)35(43)24-13-14-24/h2-5,7-12,21,24H,6,13-20,22H2,1H3.

What are the key properties of 1-[6-[6-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]-2-(2-fluoro-6-methylphenyl)ethanone?

1-[6-[6-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]-2-(2-fluoro-6-methylphenyl)ethanone has a molecular weight of 622.77 g/mol, XLogP of 6.33, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[6-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]-2-(2-fluoro-6-methylphenyl)ethanone is sourced from PubChem (CID 158958494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).