N-[4-[2-[2-(2,6-difluorophenyl)acetyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-5-methyl-2-(2-oxa-7-azaspiro[3.5]nonan-7-yl)pyridine-3-carboxamide

C41H36F2N4O4S — CID 147310639

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

N-[4-[2-[2-(2,6-difluorophenyl)acetyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-5-methyl-2-(2-oxa-7-azaspiro[3.5]nonan-7-yl)pyridine-3-carboxamide (PubChem CID 147310639) has the molecular formula C41H36F2N4O4S and a molecular weight of 718.83 g/mol. Its IUPAC name is N-[4-[2-[2-(2,6-difluorophenyl)acetyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-5-methyl-2-(2-oxa-7-azaspiro[3.5]nonan-7-yl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[2-[2-(2,6-difluorophenyl)acetyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-5-methyl-2-(2-oxa-7-azaspiro[3.5]nonan-7-yl)pyridine-3-carboxamide
• PubChem CID: 147310639
• Molecular Formula: C41H36F2N4O4S
• Molecular Weight: 718.83 g/mol
• Exact Mass: 718.24
• IUPAC Name: N-[4-[2-[2-(2,6-difluorophenyl)acetyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-5-methyl-2-(2-oxa-7-azaspiro[3.5]nonan-7-yl)pyridine-3-carboxamide
• SMILES: Cc1cnc(N2CCC3(CC2)COC3)c(C(=O)Nc2ccc(C(=O)N3CCc4cc(C(=O)Cc5c(F)cccc5F)sc4-c4ccccc43)cc2)c1
• InChI: InChI=1S/C41H36F2N4O4S/c1-25-19-31(38(44-22-25)46-17-14-41(15-18-46)23-51-24-41)39(49)45-28-11-9-26(10-12-28)40(50)47-16-13-27-20-36(52-37(27)29-5-2-3-8-34(29)47)35(48)21-30-32(42)6-4-7-33(30)43/h2-12,19-20,22H,13-18,21,23-24H2,1H3,(H,45,49)
• InChIKey: CXWSBXBXZNNMOD-UHFFFAOYSA-N
• XLogP: 7.89
• TPSA: 91.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.83
LogP ≤ 5	7.89
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]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-5-methyl-2-(2-oxa-7-azaspiro[3.5]nonan-7-yl)pyridine-3-carboxamide?

The IUPAC name of N-[4-[2-[2-(2,6-difluorophenyl)acetyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-5-methyl-2-(2-oxa-7-azaspiro[3.5]nonan-7-yl)pyridine-3-carboxamide (CID 147310639) is N-[4-[2-[2-(2,6-difluorophenyl)acetyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-5-methyl-2-(2-oxa-7-azaspiro[3.5]nonan-7-yl)pyridine-3-carboxamide.

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

The canonical SMILES for N-[4-[2-[2-(2,6-difluorophenyl)acetyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-5-methyl-2-(2-oxa-7-azaspiro[3.5]nonan-7-yl)pyridine-3-carboxamide is Cc1cnc(N2CCC3(CC2)COC3)c(C(=O)Nc2ccc(C(=O)N3CCc4cc(C(=O)Cc5c(F)cccc5F)sc4-c4ccccc43)cc2)c1.

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

The InChIKey is CXWSBXBXZNNMOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H36F2N4O4S/c1-25-19-31(38(44-22-25)46-17-14-41(15-18-46)23-51-24-41)39(49)45-28-11-9-26(10-12-28)40(50)47-16-13-27-20-36(52-37(27)29-5-2-3-8-34(29)47)35(48)21-30-32(42)6-4-7-33(30)43/h2-12,19-20,22H,13-18,21,23-24H2,1H3,(H,45,49).

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

N-[4-[2-[2-(2,6-difluorophenyl)acetyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-5-methyl-2-(2-oxa-7-azaspiro[3.5]nonan-7-yl)pyridine-3-carboxamide has a molecular weight of 718.83 g/mol, XLogP of 7.89, 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]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-5-methyl-2-(2-oxa-7-azaspiro[3.5]nonan-7-yl)pyridine-3-carboxamide is sourced from PubChem (CID 147310639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).