N-[4-[2-[2-(2,6-difluorophenyl)acetyl]-3-methyl-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

C42H38F2N4O4S — CID 158783725

About N-[4-[2-[2-(2,6-difluorophenyl)acetyl]-3-methyl-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-[2-(2,6-difluorophenyl)acetyl]-3-methyl-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 158783725) has the molecular formula C42H38F2N4O4S and a molecular weight of 732.85 g/mol. Its IUPAC name is N-[4-[2-[2-(2,6-difluorophenyl)acetyl]-3-methyl-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-[2-(2,6-difluorophenyl)acetyl]-3-methyl-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: 158783725
• Molecular Formula: C42H38F2N4O4S
• Molecular Weight: 732.85 g/mol
• Exact Mass: 732.26
• IUPAC Name: N-[4-[2-[2-(2,6-difluorophenyl)acetyl]-3-methyl-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)N3CCc4c(sc(C(=O)Cc5c(F)cccc5F)c4C)-c4ccccc43)cc2)c1
• InChI: InChI=1S/C42H38F2N4O4S/c1-25-20-32(39(45-22-25)47-23-42(24-47)15-18-52-19-16-42)40(50)46-28-12-10-27(11-13-28)41(51)48-17-14-29-26(2)37(53-38(29)30-6-3-4-9-35(30)48)36(49)21-31-33(43)7-5-8-34(31)44/h3-13,20,22H,14-19,21,23-24H2,1-2H3,(H,46,50)
• InChIKey: NCYBHZLDLOXJKF-UHFFFAOYSA-N
• XLogP: 8.20
• TPSA: 91.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.85
LogP ≤ 5	8.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[2-(2,6-difluorophenyl)acetyl]-3-methyl-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-[2-(2,6-difluorophenyl)acetyl]-3-methyl-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 158783725) is N-[4-[2-[2-(2,6-difluorophenyl)acetyl]-3-methyl-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-[2-(2,6-difluorophenyl)acetyl]-3-methyl-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-[2-(2,6-difluorophenyl)acetyl]-3-methyl-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)N3CCc4c(sc(C(=O)Cc5c(F)cccc5F)c4C)-c4ccccc43)cc2)c1.

What is the InChIKey of N-[4-[2-[2-(2,6-difluorophenyl)acetyl]-3-methyl-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 NCYBHZLDLOXJKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H38F2N4O4S/c1-25-20-32(39(45-22-25)47-23-42(24-47)15-18-52-19-16-42)40(50)46-28-12-10-27(11-13-28)41(51)48-17-14-29-26(2)37(53-38(29)30-6-3-4-9-35(30)48)36(49)21-31-33(43)7-5-8-34(31)44/h3-13,20,22H,14-19,21,23-24H2,1-2H3,(H,46,50).

What are the key properties of N-[4-[2-[2-(2,6-difluorophenyl)acetyl]-3-methyl-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-[2-(2,6-difluorophenyl)acetyl]-3-methyl-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 732.85 g/mol, XLogP of 8.20, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[2-(2,6-difluorophenyl)acetyl]-3-methyl-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 158783725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).