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

C42H36F3N5O4S — CID 121276510

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

N-(2,6-difluorophenyl)-6-[2-fluoro-4-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide (PubChem CID 121276510) has the molecular formula C42H36F3N5O4S and a molecular weight of 763.84 g/mol. Its IUPAC name is N-(2,6-difluorophenyl)-6-[2-fluoro-4-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide.

Molecular Properties

• Compound Name: N-(2,6-difluorophenyl)-6-[2-fluoro-4-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
• PubChem CID: 121276510
• Molecular Formula: C42H36F3N5O4S
• Molecular Weight: 763.84 g/mol
• Exact Mass: 763.24
• IUPAC Name: N-(2,6-difluorophenyl)-6-[2-fluoro-4-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
• SMILES: O=C(Nc1c(F)cccc1F)c1cc2c(s1)-c1ccccc1N(C(=O)c1ccc(NC(=O)c3cc4c(nc3N3CC5(CCOCC5)C3)CCC4)cc1F)CC2
• InChI: InChI=1S/C42H36F3N5O4S/c43-30-7-4-8-31(44)36(30)48-40(52)35-20-25-13-16-50(34-10-2-1-6-28(34)37(25)55-35)41(53)27-12-11-26(21-32(27)45)46-39(51)29-19-24-5-3-9-33(24)47-38(29)49-22-42(23-49)14-17-54-18-15-42/h1-2,4,6-8,10-12,19-21H,3,5,9,13-18,22-23H2,(H,46,51)(H,48,52)
• InChIKey: SYZMEMUJXOCMOT-UHFFFAOYSA-N
• XLogP: 8.04
• TPSA: 103.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.84
LogP ≤ 5	8.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-(2,6-difluorophenyl)-6-[2-fluoro-4-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide (CID 121276510) is N-(2,6-difluorophenyl)-6-[2-fluoro-4-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-6,7-dihydro-5H-cyclopenta[b]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)-6-[2-fluoro-4-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?

The canonical SMILES for N-(2,6-difluorophenyl)-6-[2-fluoro-4-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide is O=C(Nc1c(F)cccc1F)c1cc2c(s1)-c1ccccc1N(C(=O)c1ccc(NC(=O)c3cc4c(nc3N3CC5(CCOCC5)C3)CCC4)cc1F)CC2.

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

The InChIKey is SYZMEMUJXOCMOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H36F3N5O4S/c43-30-7-4-8-31(44)36(30)48-40(52)35-20-25-13-16-50(34-10-2-1-6-28(34)37(25)55-35)41(53)27-12-11-26(21-32(27)45)46-39(51)29-19-24-5-3-9-33(24)47-38(29)49-22-42(23-49)14-17-54-18-15-42/h1-2,4,6-8,10-12,19-21H,3,5,9,13-18,22-23H2,(H,46,51)(H,48,52).

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

N-(2,6-difluorophenyl)-6-[2-fluoro-4-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide has a molecular weight of 763.84 g/mol, XLogP of 8.04, 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)-6-[2-fluoro-4-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide is sourced from PubChem (CID 121276510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).