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

C40H34F3N5O4S — CID 137389525

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

N-(2,5-difluorophenyl)-3-fluoro-6-[4-[[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide (PubChem CID 137389525) has the molecular formula C40H34F3N5O4S and a molecular weight of 737.80 g/mol. Its IUPAC name is N-(2,5-difluorophenyl)-3-fluoro-6-[4-[[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide.

Molecular Properties

• Compound Name: N-(2,5-difluorophenyl)-3-fluoro-6-[4-[[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
• PubChem CID: 137389525
• Molecular Formula: C40H34F3N5O4S
• Molecular Weight: 737.80 g/mol
• Exact Mass: 737.23
• IUPAC Name: N-(2,5-difluorophenyl)-3-fluoro-6-[4-[[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
• SMILES: Cc1cnc(N2CC3(CCOCC3)C2)c(C(=O)Nc2ccc(C(=O)N3CCc4c(sc(C(=O)Nc5cc(F)ccc5F)c4F)-c4ccccc43)cc2)c1
• InChI: InChI=1S/C40H34F3N5O4S/c1-23-18-29(36(44-20-23)47-21-40(22-47)13-16-52-17-14-40)37(49)45-26-9-6-24(7-10-26)39(51)48-15-12-28-33(43)35(53-34(28)27-4-2-3-5-32(27)48)38(50)46-31-19-25(41)8-11-30(31)42/h2-11,18-20H,12-17,21-22H2,1H3,(H,45,49)(H,46,50)
• InChIKey: WQQMWMZDZXKNHQ-UHFFFAOYSA-N
• XLogP: 7.86
• TPSA: 103.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.80
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-(2,5-difluorophenyl)-3-fluoro-6-[4-[[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide (CID 137389525) is N-(2,5-difluorophenyl)-3-fluoro-6-[4-[[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide.

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

The canonical SMILES for N-(2,5-difluorophenyl)-3-fluoro-6-[4-[[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide is Cc1cnc(N2CC3(CCOCC3)C2)c(C(=O)Nc2ccc(C(=O)N3CCc4c(sc(C(=O)Nc5cc(F)ccc5F)c4F)-c4ccccc43)cc2)c1.

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

The InChIKey is WQQMWMZDZXKNHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H34F3N5O4S/c1-23-18-29(36(44-20-23)47-21-40(22-47)13-16-52-17-14-40)37(49)45-26-9-6-24(7-10-26)39(51)48-15-12-28-33(43)35(53-34(28)27-4-2-3-5-32(27)48)38(50)46-31-19-25(41)8-11-30(31)42/h2-11,18-20H,12-17,21-22H2,1H3,(H,45,49)(H,46,50).

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

N-(2,5-difluorophenyl)-3-fluoro-6-[4-[[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide has a molecular weight of 737.80 g/mol, XLogP of 7.86, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,5-difluorophenyl)-3-fluoro-6-[4-[[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide is sourced from PubChem (CID 137389525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).