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

C40H34N6O4S — CID 121276389

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

N-(2-cyanophenyl)-6-[4-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide (PubChem CID 121276389) has the molecular formula C40H34N6O4S and a molecular weight of 694.82 g/mol. Its IUPAC name is N-(2-cyanophenyl)-6-[4-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide.

Molecular Properties

• Compound Name: N-(2-cyanophenyl)-6-[4-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
• PubChem CID: 121276389
• Molecular Formula: C40H34N6O4S
• Molecular Weight: 694.82 g/mol
• Exact Mass: 694.24
• IUPAC Name: N-(2-cyanophenyl)-6-[4-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
• SMILES: N#Cc1ccccc1NC(=O)c1cc2c(s1)-c1ccccc1N(C(=O)c1ccc(NC(=O)c3cccnc3N3CC4(CCOCC4)C3)cc1)CC2
• InChI: InChI=1S/C40H34N6O4S/c41-23-28-6-1-3-9-32(28)44-38(48)34-22-27-15-19-46(33-10-4-2-7-30(33)35(27)51-34)39(49)26-11-13-29(14-12-26)43-37(47)31-8-5-18-42-36(31)45-24-40(25-45)16-20-50-21-17-40/h1-14,18,22H,15-17,19-21,24-25H2,(H,43,47)(H,44,48)
• InChIKey: CFAAUKXZBUVFEB-UHFFFAOYSA-N
• XLogP: 7.01
• TPSA: 127.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.82
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-(2-cyanophenyl)-6-[4-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide (CID 121276389) is N-(2-cyanophenyl)-6-[4-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide.

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

The canonical SMILES for N-(2-cyanophenyl)-6-[4-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide is N#Cc1ccccc1NC(=O)c1cc2c(s1)-c1ccccc1N(C(=O)c1ccc(NC(=O)c3cccnc3N3CC4(CCOCC4)C3)cc1)CC2.

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

The InChIKey is CFAAUKXZBUVFEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H34N6O4S/c41-23-28-6-1-3-9-32(28)44-38(48)34-22-27-15-19-46(33-10-4-2-7-30(33)35(27)51-34)39(49)26-11-13-29(14-12-26)43-37(47)31-8-5-18-42-36(31)45-24-40(25-45)16-20-50-21-17-40/h1-14,18,22H,15-17,19-21,24-25H2,(H,43,47)(H,44,48).

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

N-(2-cyanophenyl)-6-[4-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide has a molecular weight of 694.82 g/mol, XLogP of 7.01, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-cyanophenyl)-6-[4-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide is sourced from PubChem (CID 121276389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).