N-(2-fluoro-6-methylphenyl)-6-[6-[(3-methoxyphenyl)methyl-methylamino]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide

C35H31FN4O3S — CID 130249042

About N-(2-fluoro-6-methylphenyl)-6-[6-[(3-methoxyphenyl)methyl-methylamino]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide

N-(2-fluoro-6-methylphenyl)-6-[6-[(3-methoxyphenyl)methyl-methylamino]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide (PubChem CID 130249042) has the molecular formula C35H31FN4O3S and a molecular weight of 606.72 g/mol. Its IUPAC name is N-(2-fluoro-6-methylphenyl)-6-[6-[(3-methoxyphenyl)methyl-methylamino]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide.

Molecular Properties

• Compound Name: N-(2-fluoro-6-methylphenyl)-6-[6-[(3-methoxyphenyl)methyl-methylamino]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
• PubChem CID: 130249042
• Molecular Formula: C35H31FN4O3S
• Molecular Weight: 606.72 g/mol
• Exact Mass: 606.21
• IUPAC Name: N-(2-fluoro-6-methylphenyl)-6-[6-[(3-methoxyphenyl)methyl-methylamino]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
• SMILES: COc1cccc(CN(C)c2cccc(C(=O)N3CCc4cc(C(=O)Nc5c(C)cccc5F)sc4-c4ccccc43)n2)c1
• InChI: InChI=1S/C35H31FN4O3S/c1-22-9-6-13-27(36)32(22)38-34(41)30-20-24-17-18-40(29-15-5-4-12-26(29)33(24)44-30)35(42)28-14-8-16-31(37-28)39(2)21-23-10-7-11-25(19-23)43-3/h4-16,19-20H,17-18,21H2,1-3H3,(H,38,41)
• InChIKey: XSXPAHPCLPLQRG-UHFFFAOYSA-N
• XLogP: 7.36
• TPSA: 74.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.72
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-(2-fluoro-6-methylphenyl)-6-[6-[(3-methoxyphenyl)methyl-methylamino]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide (CID 130249042) is N-(2-fluoro-6-methylphenyl)-6-[6-[(3-methoxyphenyl)methyl-methylamino]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide.

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

The canonical SMILES for N-(2-fluoro-6-methylphenyl)-6-[6-[(3-methoxyphenyl)methyl-methylamino]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide is COc1cccc(CN(C)c2cccc(C(=O)N3CCc4cc(C(=O)Nc5c(C)cccc5F)sc4-c4ccccc43)n2)c1.

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

The InChIKey is XSXPAHPCLPLQRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31FN4O3S/c1-22-9-6-13-27(36)32(22)38-34(41)30-20-24-17-18-40(29-15-5-4-12-26(29)33(24)44-30)35(42)28-14-8-16-31(37-28)39(2)21-23-10-7-11-25(19-23)43-3/h4-16,19-20H,17-18,21H2,1-3H3,(H,38,41).

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

N-(2-fluoro-6-methylphenyl)-6-[6-[(3-methoxyphenyl)methyl-methylamino]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide has a molecular weight of 606.72 g/mol, XLogP of 7.36, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-fluoro-6-methylphenyl)-6-[6-[(3-methoxyphenyl)methyl-methylamino]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide is sourced from PubChem (CID 130249042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).