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

C37H33FN6O5S — CID 137389067

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

8-fluoro-6-[4-[[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-N-(1,3-oxazol-2-yl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide (PubChem CID 137389067) has the molecular formula C37H33FN6O5S and a molecular weight of 692.77 g/mol. Its IUPAC name is 8-fluoro-6-[4-[[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-N-(1,3-oxazol-2-yl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide.

Molecular Properties

• Compound Name: 8-fluoro-6-[4-[[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-N-(1,3-oxazol-2-yl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
• PubChem CID: 137389067
• Molecular Formula: C37H33FN6O5S
• Molecular Weight: 692.77 g/mol
• Exact Mass: 692.22
• IUPAC Name: 8-fluoro-6-[4-[[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-N-(1,3-oxazol-2-yl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
• SMILES: Cc1cnc(N2CC3(CCOCC3)C2)c(C(=O)Nc2ccc(C(=O)N3CCc4cc(C(=O)Nc5ncco5)sc4-c4ccc(F)cc43)cc2)c1
• InChI: InChI=1S/C37H33FN6O5S/c1-22-16-28(32(40-19-22)43-20-37(21-43)9-13-48-14-10-37)33(45)41-26-5-2-23(3-6-26)35(47)44-12-8-24-17-30(34(46)42-36-39-11-15-49-36)50-31(24)27-7-4-25(38)18-29(27)44/h2-7,11,15-19H,8-10,12-14,20-21H2,1H3,(H,41,45)(H,39,42,46)
• InChIKey: XHNHQPBBFGZGAT-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 129.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.77
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 8-fluoro-6-[4-[[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-N-(1,3-oxazol-2-yl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide (CID 137389067) is 8-fluoro-6-[4-[[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-N-(1,3-oxazol-2-yl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide.

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

The canonical SMILES for 8-fluoro-6-[4-[[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-N-(1,3-oxazol-2-yl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide is Cc1cnc(N2CC3(CCOCC3)C2)c(C(=O)Nc2ccc(C(=O)N3CCc4cc(C(=O)Nc5ncco5)sc4-c4ccc(F)cc43)cc2)c1.

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

The InChIKey is XHNHQPBBFGZGAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33FN6O5S/c1-22-16-28(32(40-19-22)43-20-37(21-43)9-13-48-14-10-37)33(45)41-26-5-2-23(3-6-26)35(47)44-12-8-24-17-30(34(46)42-36-39-11-15-49-36)50-31(24)27-7-4-25(38)18-29(27)44/h2-7,11,15-19H,8-10,12-14,20-21H2,1H3,(H,41,45)(H,39,42,46).

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

8-fluoro-6-[4-[[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-N-(1,3-oxazol-2-yl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide has a molecular weight of 692.77 g/mol, XLogP of 6.57, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-fluoro-6-[4-[[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-N-(1,3-oxazol-2-yl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide is sourced from PubChem (CID 137389067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).