N-[4-[2-(4-cyano-1H-imidazole-2-carbonyl)-8-fluoro-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide

C38H32FN7O4S — CID 146179120

About N-[4-[2-(4-cyano-1H-imidazole-2-carbonyl)-8-fluoro-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide

N-[4-[2-(4-cyano-1H-imidazole-2-carbonyl)-8-fluoro-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide (PubChem CID 146179120) has the molecular formula C38H32FN7O4S and a molecular weight of 701.78 g/mol. Its IUPAC name is N-[4-[2-(4-cyano-1H-imidazole-2-carbonyl)-8-fluoro-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[2-(4-cyano-1H-imidazole-2-carbonyl)-8-fluoro-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide
• PubChem CID: 146179120
• Molecular Formula: C38H32FN7O4S
• Molecular Weight: 701.78 g/mol
• Exact Mass: 701.22
• IUPAC Name: N-[4-[2-(4-cyano-1H-imidazole-2-carbonyl)-8-fluoro-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide
• SMILES: Cc1cnc(N2CC3(CCOCC3)C2)c(C(=O)Nc2ccc(C(=O)N3CCc4cc(C(=O)c5nc(C#N)c[nH]5)sc4-c4ccc(F)cc43)cc2)c1
• InChI: InChI=1S/C38H32FN7O4S/c1-22-14-29(35(42-18-22)45-20-38(21-45)9-12-50-13-10-38)36(48)44-26-5-2-23(3-6-26)37(49)46-11-8-24-15-31(32(47)34-41-19-27(17-40)43-34)51-33(24)28-7-4-25(39)16-30(28)46/h2-7,14-16,18-19H,8-13,20-21H2,1H3,(H,41,43)(H,44,48)
• InChIKey: WOJITOAAICTGMB-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 144.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.78
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(4-cyano-1H-imidazole-2-carbonyl)-8-fluoro-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide?

The IUPAC name of N-[4-[2-(4-cyano-1H-imidazole-2-carbonyl)-8-fluoro-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide (CID 146179120) is N-[4-[2-(4-cyano-1H-imidazole-2-carbonyl)-8-fluoro-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide.

What is the SMILES notation for N-[4-[2-(4-cyano-1H-imidazole-2-carbonyl)-8-fluoro-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide?

The canonical SMILES for N-[4-[2-(4-cyano-1H-imidazole-2-carbonyl)-8-fluoro-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide is Cc1cnc(N2CC3(CCOCC3)C2)c(C(=O)Nc2ccc(C(=O)N3CCc4cc(C(=O)c5nc(C#N)c[nH]5)sc4-c4ccc(F)cc43)cc2)c1.

What is the InChIKey of N-[4-[2-(4-cyano-1H-imidazole-2-carbonyl)-8-fluoro-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide?

The InChIKey is WOJITOAAICTGMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H32FN7O4S/c1-22-14-29(35(42-18-22)45-20-38(21-45)9-12-50-13-10-38)36(48)44-26-5-2-23(3-6-26)37(49)46-11-8-24-15-31(32(47)34-41-19-27(17-40)43-34)51-33(24)28-7-4-25(39)16-30(28)46/h2-7,14-16,18-19H,8-13,20-21H2,1H3,(H,41,43)(H,44,48).

What are the key properties of N-[4-[2-(4-cyano-1H-imidazole-2-carbonyl)-8-fluoro-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide?

N-[4-[2-(4-cyano-1H-imidazole-2-carbonyl)-8-fluoro-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide has a molecular weight of 701.78 g/mol, XLogP of 6.16, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-(4-cyano-1H-imidazole-2-carbonyl)-8-fluoro-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide is sourced from PubChem (CID 146179120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).