6-[6-[cyclobutyl(2-methoxyethyl)amino]pyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide

C33H33FN4O3S — CID 130248762

About 6-[6-[cyclobutyl(2-methoxyethyl)amino]pyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide

6-[6-[cyclobutyl(2-methoxyethyl)amino]pyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide (PubChem CID 130248762) has the molecular formula C33H33FN4O3S and a molecular weight of 584.72 g/mol. Its IUPAC name is 6-[6-[cyclobutyl(2-methoxyethyl)amino]pyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide.

Molecular Properties

• Compound Name: 6-[6-[cyclobutyl(2-methoxyethyl)amino]pyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
• PubChem CID: 130248762
• Molecular Formula: C33H33FN4O3S
• Molecular Weight: 584.72 g/mol
• Exact Mass: 584.23
• IUPAC Name: 6-[6-[cyclobutyl(2-methoxyethyl)amino]pyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
• SMILES: COCCN(c1cccc(C(=O)N2CCc3cc(C(=O)Nc4c(C)cccc4F)sc3-c3ccccc32)n1)C1CCC1
• InChI: InChI=1S/C33H33FN4O3S/c1-21-8-5-12-25(34)30(21)36-32(39)28-20-22-16-17-38(27-14-4-3-11-24(27)31(22)42-28)33(40)26-13-7-15-29(35-26)37(18-19-41-2)23-9-6-10-23/h3-5,7-8,11-15,20,23H,6,9-10,16-19H2,1-2H3,(H,36,39)
• InChIKey: YGIBZJRXDGNBID-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 74.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.72
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[6-[cyclobutyl(2-methoxyethyl)amino]pyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?

The IUPAC name of 6-[6-[cyclobutyl(2-methoxyethyl)amino]pyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide (CID 130248762) is 6-[6-[cyclobutyl(2-methoxyethyl)amino]pyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide.

What is the SMILES notation for 6-[6-[cyclobutyl(2-methoxyethyl)amino]pyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?

The canonical SMILES for 6-[6-[cyclobutyl(2-methoxyethyl)amino]pyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide is COCCN(c1cccc(C(=O)N2CCc3cc(C(=O)Nc4c(C)cccc4F)sc3-c3ccccc32)n1)C1CCC1.

What is the InChIKey of 6-[6-[cyclobutyl(2-methoxyethyl)amino]pyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?

The InChIKey is YGIBZJRXDGNBID-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33FN4O3S/c1-21-8-5-12-25(34)30(21)36-32(39)28-20-22-16-17-38(27-14-4-3-11-24(27)31(22)42-28)33(40)26-13-7-15-29(35-26)37(18-19-41-2)23-9-6-10-23/h3-5,7-8,11-15,20,23H,6,9-10,16-19H2,1-2H3,(H,36,39).

What are the key properties of 6-[6-[cyclobutyl(2-methoxyethyl)amino]pyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?

6-[6-[cyclobutyl(2-methoxyethyl)amino]pyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide has a molecular weight of 584.72 g/mol, XLogP of 6.72, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6-[cyclobutyl(2-methoxyethyl)amino]pyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide is sourced from PubChem (CID 130248762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).