6-[4-[[5-cyano-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-N-(2,6-dichlorophenyl)-8-fluoro-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide

C40H31Cl2FN6O4S — CID 137391407

About 6-[4-[[5-cyano-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-N-(2,6-dichlorophenyl)-8-fluoro-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide

6-[4-[[5-cyano-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-N-(2,6-dichlorophenyl)-8-fluoro-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide (PubChem CID 137391407) has the molecular formula C40H31Cl2FN6O4S and a molecular weight of 781.70 g/mol. Its IUPAC name is 6-[4-[[5-cyano-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-N-(2,6-dichlorophenyl)-8-fluoro-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide.

Molecular Properties

• Compound Name: 6-[4-[[5-cyano-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-N-(2,6-dichlorophenyl)-8-fluoro-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
• PubChem CID: 137391407
• Molecular Formula: C40H31Cl2FN6O4S
• Molecular Weight: 781.70 g/mol
• Exact Mass: 780.15
• IUPAC Name: 6-[4-[[5-cyano-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-N-(2,6-dichlorophenyl)-8-fluoro-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
• SMILES: N#Cc1cnc(N2CC3(CCOCC3)C2)c(C(=O)Nc2ccc(C(=O)N3CCc4cc(C(=O)Nc5c(Cl)cccc5Cl)sc4-c4ccc(F)cc43)cc2)c1
• InChI: InChI=1S/C40H31Cl2FN6O4S/c41-30-2-1-3-31(42)34(30)47-38(51)33-17-25-10-13-49(32-18-26(43)6-9-28(32)35(25)54-33)39(52)24-4-7-27(8-5-24)46-37(50)29-16-23(19-44)20-45-36(29)48-21-40(22-48)11-14-53-15-12-40/h1-9,16-18,20H,10-15,21-22H2,(H,46,50)(H,47,51)
• InChIKey: LECSVQIVTLBARG-UHFFFAOYSA-N
• XLogP: 8.45
• TPSA: 127.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	781.70
LogP ≤ 5	8.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[4-[[5-cyano-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-N-(2,6-dichlorophenyl)-8-fluoro-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?

The IUPAC name of 6-[4-[[5-cyano-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-N-(2,6-dichlorophenyl)-8-fluoro-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide (CID 137391407) is 6-[4-[[5-cyano-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-N-(2,6-dichlorophenyl)-8-fluoro-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide.

What is the SMILES notation for 6-[4-[[5-cyano-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-N-(2,6-dichlorophenyl)-8-fluoro-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?

The canonical SMILES for 6-[4-[[5-cyano-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-N-(2,6-dichlorophenyl)-8-fluoro-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide is N#Cc1cnc(N2CC3(CCOCC3)C2)c(C(=O)Nc2ccc(C(=O)N3CCc4cc(C(=O)Nc5c(Cl)cccc5Cl)sc4-c4ccc(F)cc43)cc2)c1.

What is the InChIKey of 6-[4-[[5-cyano-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-N-(2,6-dichlorophenyl)-8-fluoro-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?

The InChIKey is LECSVQIVTLBARG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H31Cl2FN6O4S/c41-30-2-1-3-31(42)34(30)47-38(51)33-17-25-10-13-49(32-18-26(43)6-9-28(32)35(25)54-33)39(52)24-4-7-27(8-5-24)46-37(50)29-16-23(19-44)20-45-36(29)48-21-40(22-48)11-14-53-15-12-40/h1-9,16-18,20H,10-15,21-22H2,(H,46,50)(H,47,51).

What are the key properties of 6-[4-[[5-cyano-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-N-(2,6-dichlorophenyl)-8-fluoro-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?

6-[4-[[5-cyano-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-N-(2,6-dichlorophenyl)-8-fluoro-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide has a molecular weight of 781.70 g/mol, XLogP of 8.45, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[[5-cyano-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-N-(2,6-dichlorophenyl)-8-fluoro-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide is sourced from PubChem (CID 137391407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).