2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-N-[4-[2-[2-(2,4,6-trifluorophenyl)acetyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]pyridine-3-carboxamide

C40H33F3N4O4S — CID 159158514

About 2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-N-[4-[2-[2-(2,4,6-trifluorophenyl)acetyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]pyridine-3-carboxamide

2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-N-[4-[2-[2-(2,4,6-trifluorophenyl)acetyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]pyridine-3-carboxamide (PubChem CID 159158514) has the molecular formula C40H33F3N4O4S and a molecular weight of 722.79 g/mol. Its IUPAC name is 2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-N-[4-[2-[2-(2,4,6-trifluorophenyl)acetyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-N-[4-[2-[2-(2,4,6-trifluorophenyl)acetyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]pyridine-3-carboxamide
• PubChem CID: 159158514
• Molecular Formula: C40H33F3N4O4S
• Molecular Weight: 722.79 g/mol
• Exact Mass: 722.22
• IUPAC Name: 2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-N-[4-[2-[2-(2,4,6-trifluorophenyl)acetyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]pyridine-3-carboxamide
• SMILES: O=C(Cc1c(F)cc(F)cc1F)c1cc2c(s1)-c1ccccc1N(C(=O)c1ccc(NC(=O)c3cccnc3N3CC4(CCOCC4)C3)cc1)CC2
• InChI: InChI=1S/C40H33F3N4O4S/c41-26-19-31(42)30(32(43)20-26)21-34(48)35-18-25-11-15-47(33-6-2-1-4-28(33)36(25)52-35)39(50)24-7-9-27(10-8-24)45-38(49)29-5-3-14-44-37(29)46-22-40(23-46)12-16-51-17-13-40/h1-10,14,18-20H,11-13,15-17,21-23H2,(H,45,49)
• InChIKey: KKEUHXDKJOEVBE-UHFFFAOYSA-N
• XLogP: 7.72
• TPSA: 91.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.79
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-N-[4-[2-[2-(2,4,6-trifluorophenyl)acetyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]pyridine-3-carboxamide (CID 159158514) is 2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-N-[4-[2-[2-(2,4,6-trifluorophenyl)acetyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]pyridine-3-carboxamide.

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

The canonical SMILES for 2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-N-[4-[2-[2-(2,4,6-trifluorophenyl)acetyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]pyridine-3-carboxamide is O=C(Cc1c(F)cc(F)cc1F)c1cc2c(s1)-c1ccccc1N(C(=O)c1ccc(NC(=O)c3cccnc3N3CC4(CCOCC4)C3)cc1)CC2.

What is the InChIKey of 2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-N-[4-[2-[2-(2,4,6-trifluorophenyl)acetyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]pyridine-3-carboxamide?

The InChIKey is KKEUHXDKJOEVBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H33F3N4O4S/c41-26-19-31(42)30(32(43)20-26)21-34(48)35-18-25-11-15-47(33-6-2-1-4-28(33)36(25)52-35)39(50)24-7-9-27(10-8-24)45-38(49)29-5-3-14-44-37(29)46-22-40(23-46)12-16-51-17-13-40/h1-10,14,18-20H,11-13,15-17,21-23H2,(H,45,49).

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

2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-N-[4-[2-[2-(2,4,6-trifluorophenyl)acetyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]pyridine-3-carboxamide has a molecular weight of 722.79 g/mol, XLogP of 7.72, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-N-[4-[2-[2-(2,4,6-trifluorophenyl)acetyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 159158514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).