N-(2-cyano-6-methylphenyl)-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

C44H39FN6O4S — CID 121276408

About N-(2-cyano-6-methylphenyl)-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-cyano-6-methylphenyl)-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 121276408) has the molecular formula C44H39FN6O4S and a molecular weight of 766.90 g/mol. Its IUPAC name is N-(2-cyano-6-methylphenyl)-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-cyano-6-methylphenyl)-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: 121276408
• Molecular Formula: C44H39FN6O4S
• Molecular Weight: 766.90 g/mol
• Exact Mass: 766.27
• IUPAC Name: N-(2-cyano-6-methylphenyl)-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: Cc1cccc(C#N)c1NC(=O)c1cc2c(s1)-c1ccccc1N(C(=O)c1ccc(NC(=O)c3cc4c(nc3N3CC5(CCOCC5)C3)CCC4)cc1F)CC2
• InChI: InChI=1S/C44H39FN6O4S/c1-26-6-4-8-29(23-46)38(26)49-42(53)37-21-28-14-17-51(36-11-3-2-9-32(36)39(28)56-37)43(54)31-13-12-30(22-34(31)45)47-41(52)33-20-27-7-5-10-35(27)48-40(33)50-24-44(25-50)15-18-55-19-16-44/h2-4,6,8-9,11-13,20-22H,5,7,10,14-19,24-25H2,1H3,(H,47,52)(H,49,53)
• InChIKey: XADVMCCEYVIQQW-UHFFFAOYSA-N
• XLogP: 7.94
• TPSA: 127.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.90
LogP ≤ 5	7.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(2-cyano-6-methylphenyl)-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-cyano-6-methylphenyl)-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 121276408) is N-(2-cyano-6-methylphenyl)-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-cyano-6-methylphenyl)-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-cyano-6-methylphenyl)-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 Cc1cccc(C#N)c1NC(=O)c1cc2c(s1)-c1ccccc1N(C(=O)c1ccc(NC(=O)c3cc4c(nc3N3CC5(CCOCC5)C3)CCC4)cc1F)CC2.

What is the InChIKey of N-(2-cyano-6-methylphenyl)-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 XADVMCCEYVIQQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H39FN6O4S/c1-26-6-4-8-29(23-46)38(26)49-42(53)37-21-28-14-17-51(36-11-3-2-9-32(36)39(28)56-37)43(54)31-13-12-30(22-34(31)45)47-41(52)33-20-27-7-5-10-35(27)48-40(33)50-24-44(25-50)15-18-55-19-16-44/h2-4,6,8-9,11-13,20-22H,5,7,10,14-19,24-25H2,1H3,(H,47,52)(H,49,53).

What are the key properties of N-(2-cyano-6-methylphenyl)-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-cyano-6-methylphenyl)-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 766.90 g/mol, XLogP of 7.94, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-cyano-6-methylphenyl)-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 121276408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).