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

C41H34N6O3S — CID 121425681

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

N-[4-[2-(1H-benzimidazol-2-yl)-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-5-ethynyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide (PubChem CID 121425681) has the molecular formula C41H34N6O3S and a molecular weight of 690.83 g/mol. Its IUPAC name is N-[4-[2-(1H-benzimidazol-2-yl)-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-5-ethynyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[2-(1H-benzimidazol-2-yl)-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-5-ethynyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide
• PubChem CID: 121425681
• Molecular Formula: C41H34N6O3S
• Molecular Weight: 690.83 g/mol
• Exact Mass: 690.24
• IUPAC Name: N-[4-[2-(1H-benzimidazol-2-yl)-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-5-ethynyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide
• SMILES: C#Cc1cnc(N2CC3(CCOCC3)C2)c(C(=O)Nc2ccc(C(=O)N3CCc4cc(-c5nc6ccccc6[nH]5)sc4-c4ccccc43)cc2)c1
• InChI: InChI=1S/C41H34N6O3S/c1-2-26-21-31(38(42-23-26)46-24-41(25-46)16-19-50-20-17-41)39(48)43-29-13-11-27(12-14-29)40(49)47-18-15-28-22-35(37-44-32-8-4-5-9-33(32)45-37)51-36(28)30-7-3-6-10-34(30)47/h1,3-14,21-23H,15-20,24-25H2,(H,43,48)(H,44,45)
• InChIKey: BGRWTCUOAGDSNH-UHFFFAOYSA-N
• XLogP: 7.41
• TPSA: 103.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.83
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[4-[2-(1H-benzimidazol-2-yl)-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-5-ethynyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide (CID 121425681) is N-[4-[2-(1H-benzimidazol-2-yl)-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-5-ethynyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide.

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

The canonical SMILES for N-[4-[2-(1H-benzimidazol-2-yl)-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-5-ethynyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide is C#Cc1cnc(N2CC3(CCOCC3)C2)c(C(=O)Nc2ccc(C(=O)N3CCc4cc(-c5nc6ccccc6[nH]5)sc4-c4ccccc43)cc2)c1.

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

The InChIKey is BGRWTCUOAGDSNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H34N6O3S/c1-2-26-21-31(38(42-23-26)46-24-41(25-46)16-19-50-20-17-41)39(48)43-29-13-11-27(12-14-29)40(49)47-18-15-28-22-35(37-44-32-8-4-5-9-33(32)45-37)51-36(28)30-7-3-6-10-34(30)47/h1,3-14,21-23H,15-20,24-25H2,(H,43,48)(H,44,45).

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

N-[4-[2-(1H-benzimidazol-2-yl)-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-5-ethynyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide has a molecular weight of 690.83 g/mol, XLogP of 7.41, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-(1H-benzimidazol-2-yl)-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-5-ethynyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide is sourced from PubChem (CID 121425681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).