N-[4-[8-fluoro-2-(4-methyl-1H-triazole-5-carbonyl)-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

C37H34FN7O4S — CID 146179029

About N-[4-[8-fluoro-2-(4-methyl-1H-triazole-5-carbonyl)-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-[8-fluoro-2-(4-methyl-1H-triazole-5-carbonyl)-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 146179029) has the molecular formula C37H34FN7O4S and a molecular weight of 691.79 g/mol. Its IUPAC name is N-[4-[8-fluoro-2-(4-methyl-1H-triazole-5-carbonyl)-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-[8-fluoro-2-(4-methyl-1H-triazole-5-carbonyl)-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: 146179029
• Molecular Formula: C37H34FN7O4S
• Molecular Weight: 691.79 g/mol
• Exact Mass: 691.24
• IUPAC Name: N-[4-[8-fluoro-2-(4-methyl-1H-triazole-5-carbonyl)-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)c5[nH]nnc5C)sc4-c4ccc(F)cc43)cc2)c1
• InChI: InChI=1S/C37H34FN7O4S/c1-21-15-28(34(39-18-21)44-19-37(20-44)10-13-49-14-11-37)35(47)40-26-6-3-23(4-7-26)36(48)45-12-9-24-16-30(32(46)31-22(2)41-43-42-31)50-33(24)27-8-5-25(38)17-29(27)45/h3-8,15-18H,9-14,19-20H2,1-2H3,(H,40,47)(H,41,42,43)
• InChIKey: CPWRRTAMNNVBLS-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 133.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.79
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[4-[8-fluoro-2-(4-methyl-1H-triazole-5-carbonyl)-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-[8-fluoro-2-(4-methyl-1H-triazole-5-carbonyl)-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 146179029) is N-[4-[8-fluoro-2-(4-methyl-1H-triazole-5-carbonyl)-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-[8-fluoro-2-(4-methyl-1H-triazole-5-carbonyl)-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-[8-fluoro-2-(4-methyl-1H-triazole-5-carbonyl)-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)c5[nH]nnc5C)sc4-c4ccc(F)cc43)cc2)c1.

What is the InChIKey of N-[4-[8-fluoro-2-(4-methyl-1H-triazole-5-carbonyl)-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 CPWRRTAMNNVBLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34FN7O4S/c1-21-15-28(34(39-18-21)44-19-37(20-44)10-13-49-14-11-37)35(47)40-26-6-3-23(4-7-26)36(48)45-12-9-24-16-30(32(46)31-22(2)41-43-42-31)50-33(24)27-8-5-25(38)17-29(27)45/h3-8,15-18H,9-14,19-20H2,1-2H3,(H,40,47)(H,41,42,43).

What are the key properties of N-[4-[8-fluoro-2-(4-methyl-1H-triazole-5-carbonyl)-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-[8-fluoro-2-(4-methyl-1H-triazole-5-carbonyl)-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 691.79 g/mol, XLogP of 5.99, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[8-fluoro-2-(4-methyl-1H-triazole-5-carbonyl)-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 146179029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).