N-[4-[2-(7-cyano-1H-benzimidazol-2-yl)-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-5,6-dimethyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide

C42H37N7O3S — CID 137167610

About N-[4-[2-(7-cyano-1H-benzimidazol-2-yl)-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-5,6-dimethyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide

N-[4-[2-(7-cyano-1H-benzimidazol-2-yl)-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-5,6-dimethyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide (PubChem CID 137167610) has the molecular formula C42H37N7O3S and a molecular weight of 719.87 g/mol. Its IUPAC name is N-[4-[2-(7-cyano-1H-benzimidazol-2-yl)-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-5,6-dimethyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[2-(7-cyano-1H-benzimidazol-2-yl)-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-5,6-dimethyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide
• PubChem CID: 137167610
• Molecular Formula: C42H37N7O3S
• Molecular Weight: 719.87 g/mol
• Exact Mass: 719.27
• IUPAC Name: N-[4-[2-(7-cyano-1H-benzimidazol-2-yl)-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-5,6-dimethyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide
• SMILES: Cc1cc(C(=O)Nc2ccc(C(=O)N3CCc4cc(-c5nc6cccc(C#N)c6[nH]5)sc4-c4ccccc43)cc2)c(N2CC3(CCOCC3)C2)nc1C
• InChI: InChI=1S/C42H37N7O3S/c1-25-20-32(39(44-26(25)2)48-23-42(24-48)15-18-52-19-16-42)40(50)45-30-12-10-27(11-13-30)41(51)49-17-14-28-21-35(53-37(28)31-7-3-4-9-34(31)49)38-46-33-8-5-6-29(22-43)36(33)47-38/h3-13,20-21H,14-19,23-24H2,1-2H3,(H,45,50)(H,46,47)
• InChIKey: NOGBSCRHDQVTTG-UHFFFAOYSA-N
• XLogP: 7.91
• TPSA: 127.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.87
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[4-[2-(7-cyano-1H-benzimidazol-2-yl)-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-5,6-dimethyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide (CID 137167610) is N-[4-[2-(7-cyano-1H-benzimidazol-2-yl)-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-5,6-dimethyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide.

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

The canonical SMILES for N-[4-[2-(7-cyano-1H-benzimidazol-2-yl)-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-5,6-dimethyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide is Cc1cc(C(=O)Nc2ccc(C(=O)N3CCc4cc(-c5nc6cccc(C#N)c6[nH]5)sc4-c4ccccc43)cc2)c(N2CC3(CCOCC3)C2)nc1C.

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

The InChIKey is NOGBSCRHDQVTTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H37N7O3S/c1-25-20-32(39(44-26(25)2)48-23-42(24-48)15-18-52-19-16-42)40(50)45-30-12-10-27(11-13-30)41(51)49-17-14-28-21-35(53-37(28)31-7-3-4-9-34(31)49)38-46-33-8-5-6-29(22-43)36(33)47-38/h3-13,20-21H,14-19,23-24H2,1-2H3,(H,45,50)(H,46,47).

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

N-[4-[2-(7-cyano-1H-benzimidazol-2-yl)-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-5,6-dimethyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide has a molecular weight of 719.87 g/mol, XLogP of 7.91, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-(7-cyano-1H-benzimidazol-2-yl)-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-5,6-dimethyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide is sourced from PubChem (CID 137167610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).