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

C39H31F4N5O5 — CID 137389061

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

8-fluoro-6-[4-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-N-(2,4,6-trifluorophenyl)-4,5-dihydrofuro[3,2-d][1]benzazepine-2-carboxamide (PubChem CID 137389061) has the molecular formula C39H31F4N5O5 and a molecular weight of 725.70 g/mol. Its IUPAC name is 8-fluoro-6-[4-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-N-(2,4,6-trifluorophenyl)-4,5-dihydrofuro[3,2-d][1]benzazepine-2-carboxamide.

Molecular Properties

• Compound Name: 8-fluoro-6-[4-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-N-(2,4,6-trifluorophenyl)-4,5-dihydrofuro[3,2-d][1]benzazepine-2-carboxamide
• PubChem CID: 137389061
• Molecular Formula: C39H31F4N5O5
• Molecular Weight: 725.70 g/mol
• Exact Mass: 725.23
• IUPAC Name: 8-fluoro-6-[4-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-N-(2,4,6-trifluorophenyl)-4,5-dihydrofuro[3,2-d][1]benzazepine-2-carboxamide
• SMILES: O=C(Nc1c(F)cc(F)cc1F)c1cc2c(o1)-c1ccc(F)cc1N(C(=O)c1ccc(NC(=O)c3cccnc3N3CC4(CCOCC4)C3)cc1)CC2
• InChI: InChI=1S/C39H31F4N5O5/c40-24-5-8-27-31(19-24)48(13-9-23-16-32(53-34(23)27)37(50)46-33-29(42)17-25(41)18-30(33)43)38(51)22-3-6-26(7-4-22)45-36(49)28-2-1-12-44-35(28)47-20-39(21-47)10-14-52-15-11-39/h1-8,12,16-19H,9-11,13-15,20-21H2,(H,45,49)(H,46,50)
• InChIKey: DPNYINYRSAYYOU-UHFFFAOYSA-N
• XLogP: 7.22
• TPSA: 117.01 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	725.70
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 8-fluoro-6-[4-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-N-(2,4,6-trifluorophenyl)-4,5-dihydrofuro[3,2-d][1]benzazepine-2-carboxamide (CID 137389061) is 8-fluoro-6-[4-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-N-(2,4,6-trifluorophenyl)-4,5-dihydrofuro[3,2-d][1]benzazepine-2-carboxamide.

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

The canonical SMILES for 8-fluoro-6-[4-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-N-(2,4,6-trifluorophenyl)-4,5-dihydrofuro[3,2-d][1]benzazepine-2-carboxamide is O=C(Nc1c(F)cc(F)cc1F)c1cc2c(o1)-c1ccc(F)cc1N(C(=O)c1ccc(NC(=O)c3cccnc3N3CC4(CCOCC4)C3)cc1)CC2.

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

The InChIKey is DPNYINYRSAYYOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H31F4N5O5/c40-24-5-8-27-31(19-24)48(13-9-23-16-32(53-34(23)27)37(50)46-33-29(42)17-25(41)18-30(33)43)38(51)22-3-6-26(7-4-22)45-36(49)28-2-1-12-44-35(28)47-20-39(21-47)10-14-52-15-11-39/h1-8,12,16-19H,9-11,13-15,20-21H2,(H,45,49)(H,46,50).

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

8-fluoro-6-[4-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-N-(2,4,6-trifluorophenyl)-4,5-dihydrofuro[3,2-d][1]benzazepine-2-carboxamide has a molecular weight of 725.70 g/mol, XLogP of 7.22, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-fluoro-6-[4-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-N-(2,4,6-trifluorophenyl)-4,5-dihydrofuro[3,2-d][1]benzazepine-2-carboxamide is sourced from PubChem (CID 137389061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).