N-(2,6-difluorophenyl)-8-fluoro-6-[4-[[5-fluoro-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

C39H31F4N5O4S — CID 137388936

About N-(2,6-difluorophenyl)-8-fluoro-6-[4-[[5-fluoro-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-(2,6-difluorophenyl)-8-fluoro-6-[4-[[5-fluoro-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 137388936) has the molecular formula C39H31F4N5O4S and a molecular weight of 741.77 g/mol. Its IUPAC name is N-(2,6-difluorophenyl)-8-fluoro-6-[4-[[5-fluoro-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-(2,6-difluorophenyl)-8-fluoro-6-[4-[[5-fluoro-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: 137388936
• Molecular Formula: C39H31F4N5O4S
• Molecular Weight: 741.77 g/mol
• Exact Mass: 741.20
• IUPAC Name: N-(2,6-difluorophenyl)-8-fluoro-6-[4-[[5-fluoro-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: O=C(Nc1c(F)cccc1F)c1cc2c(s1)-c1ccc(F)cc1N(C(=O)c1ccc(NC(=O)c3cc(F)cnc3N3CC4(CCOCC4)C3)cc1)CC2
• InChI: InChI=1S/C39H31F4N5O4S/c40-24-6-9-27-31(18-24)48(13-10-23-16-32(53-34(23)27)37(50)46-33-29(42)2-1-3-30(33)43)38(51)22-4-7-26(8-5-22)45-36(49)28-17-25(41)19-44-35(28)47-20-39(21-47)11-14-52-15-12-39/h1-9,16-19H,10-15,20-21H2,(H,45,49)(H,46,50)
• InChIKey: DBVZLOIVAIHKBV-UHFFFAOYSA-N
• XLogP: 7.69
• 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	741.77
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(2,6-difluorophenyl)-8-fluoro-6-[4-[[5-fluoro-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-(2,6-difluorophenyl)-8-fluoro-6-[4-[[5-fluoro-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 137388936) is N-(2,6-difluorophenyl)-8-fluoro-6-[4-[[5-fluoro-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-(2,6-difluorophenyl)-8-fluoro-6-[4-[[5-fluoro-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-(2,6-difluorophenyl)-8-fluoro-6-[4-[[5-fluoro-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 O=C(Nc1c(F)cccc1F)c1cc2c(s1)-c1ccc(F)cc1N(C(=O)c1ccc(NC(=O)c3cc(F)cnc3N3CC4(CCOCC4)C3)cc1)CC2.

What is the InChIKey of N-(2,6-difluorophenyl)-8-fluoro-6-[4-[[5-fluoro-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 DBVZLOIVAIHKBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H31F4N5O4S/c40-24-6-9-27-31(18-24)48(13-10-23-16-32(53-34(23)27)37(50)46-33-29(42)2-1-3-30(33)43)38(51)22-4-7-26(8-5-22)45-36(49)28-17-25(41)19-44-35(28)47-20-39(21-47)11-14-52-15-12-39/h1-9,16-19H,10-15,20-21H2,(H,45,49)(H,46,50).

What are the key properties of N-(2,6-difluorophenyl)-8-fluoro-6-[4-[[5-fluoro-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-(2,6-difluorophenyl)-8-fluoro-6-[4-[[5-fluoro-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 741.77 g/mol, XLogP of 7.69, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,6-difluorophenyl)-8-fluoro-6-[4-[[5-fluoro-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 137388936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).