N-[4-[2-[2-(2-fluoro-6-methylphenyl)acetyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-2,5-dimethylpyridine-3-carboxamide

C36H30FN3O3S — CID 158280937

About N-[4-[2-[2-(2-fluoro-6-methylphenyl)acetyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-2,5-dimethylpyridine-3-carboxamide

N-[4-[2-[2-(2-fluoro-6-methylphenyl)acetyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-2,5-dimethylpyridine-3-carboxamide (PubChem CID 158280937) has the molecular formula C36H30FN3O3S and a molecular weight of 603.72 g/mol. Its IUPAC name is N-[4-[2-[2-(2-fluoro-6-methylphenyl)acetyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-2,5-dimethylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[2-[2-(2-fluoro-6-methylphenyl)acetyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-2,5-dimethylpyridine-3-carboxamide
• PubChem CID: 158280937
• Molecular Formula: C36H30FN3O3S
• Molecular Weight: 603.72 g/mol
• Exact Mass: 603.20
• IUPAC Name: N-[4-[2-[2-(2-fluoro-6-methylphenyl)acetyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-2,5-dimethylpyridine-3-carboxamide
• SMILES: Cc1cnc(C)c(C(=O)Nc2ccc(C(=O)N3CCc4cc(C(=O)Cc5c(C)cccc5F)sc4-c4ccccc43)cc2)c1
• InChI: InChI=1S/C36H30FN3O3S/c1-21-17-29(23(3)38-20-21)35(42)39-26-13-11-24(12-14-26)36(43)40-16-15-25-18-33(44-34(25)27-8-4-5-10-31(27)40)32(41)19-28-22(2)7-6-9-30(28)37/h4-14,17-18,20H,15-16,19H2,1-3H3,(H,39,42)
• InChIKey: GKEUXAHELWDHRN-UHFFFAOYSA-N
• XLogP: 7.76
• TPSA: 79.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.72
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[2-(2-fluoro-6-methylphenyl)acetyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-2,5-dimethylpyridine-3-carboxamide?

The IUPAC name of N-[4-[2-[2-(2-fluoro-6-methylphenyl)acetyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-2,5-dimethylpyridine-3-carboxamide (CID 158280937) is N-[4-[2-[2-(2-fluoro-6-methylphenyl)acetyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-2,5-dimethylpyridine-3-carboxamide.

What is the SMILES notation for N-[4-[2-[2-(2-fluoro-6-methylphenyl)acetyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-2,5-dimethylpyridine-3-carboxamide?

The canonical SMILES for N-[4-[2-[2-(2-fluoro-6-methylphenyl)acetyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-2,5-dimethylpyridine-3-carboxamide is Cc1cnc(C)c(C(=O)Nc2ccc(C(=O)N3CCc4cc(C(=O)Cc5c(C)cccc5F)sc4-c4ccccc43)cc2)c1.

What is the InChIKey of N-[4-[2-[2-(2-fluoro-6-methylphenyl)acetyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-2,5-dimethylpyridine-3-carboxamide?

The InChIKey is GKEUXAHELWDHRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30FN3O3S/c1-21-17-29(23(3)38-20-21)35(42)39-26-13-11-24(12-14-26)36(43)40-16-15-25-18-33(44-34(25)27-8-4-5-10-31(27)40)32(41)19-28-22(2)7-6-9-30(28)37/h4-14,17-18,20H,15-16,19H2,1-3H3,(H,39,42).

What are the key properties of N-[4-[2-[2-(2-fluoro-6-methylphenyl)acetyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-2,5-dimethylpyridine-3-carboxamide?

N-[4-[2-[2-(2-fluoro-6-methylphenyl)acetyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-2,5-dimethylpyridine-3-carboxamide has a molecular weight of 603.72 g/mol, XLogP of 7.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[2-(2-fluoro-6-methylphenyl)acetyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-2,5-dimethylpyridine-3-carboxamide is sourced from PubChem (CID 158280937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).