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

C40H33FN4O2S — CID 130248781

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

N-(2-fluoro-6-methylphenyl)-6-[6-[methyl-[(2-phenylphenyl)methyl]amino]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide (PubChem CID 130248781) has the molecular formula C40H33FN4O2S and a molecular weight of 652.80 g/mol. Its IUPAC name is N-(2-fluoro-6-methylphenyl)-6-[6-[methyl-[(2-phenylphenyl)methyl]amino]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide.

Molecular Properties

• Compound Name: N-(2-fluoro-6-methylphenyl)-6-[6-[methyl-[(2-phenylphenyl)methyl]amino]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
• PubChem CID: 130248781
• Molecular Formula: C40H33FN4O2S
• Molecular Weight: 652.80 g/mol
• Exact Mass: 652.23
• IUPAC Name: N-(2-fluoro-6-methylphenyl)-6-[6-[methyl-[(2-phenylphenyl)methyl]amino]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
• SMILES: Cc1cccc(F)c1NC(=O)c1cc2c(s1)-c1ccccc1N(C(=O)c1cccc(N(C)Cc3ccccc3-c3ccccc3)n1)CC2
• InChI: InChI=1S/C40H33FN4O2S/c1-26-12-10-18-32(41)37(26)43-39(46)35-24-28-22-23-45(34-20-9-8-17-31(34)38(28)48-35)40(47)33-19-11-21-36(42-33)44(2)25-29-15-6-7-16-30(29)27-13-4-3-5-14-27/h3-21,24H,22-23,25H2,1-2H3,(H,43,46)
• InChIKey: SVRDWVJLYZLJLW-UHFFFAOYSA-N
• XLogP: 9.02
• TPSA: 65.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.80
LogP ≤ 5	9.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-(2-fluoro-6-methylphenyl)-6-[6-[methyl-[(2-phenylphenyl)methyl]amino]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide (CID 130248781) is N-(2-fluoro-6-methylphenyl)-6-[6-[methyl-[(2-phenylphenyl)methyl]amino]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-[methyl-[(2-phenylphenyl)methyl]amino]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?

The canonical SMILES for N-(2-fluoro-6-methylphenyl)-6-[6-[methyl-[(2-phenylphenyl)methyl]amino]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide is Cc1cccc(F)c1NC(=O)c1cc2c(s1)-c1ccccc1N(C(=O)c1cccc(N(C)Cc3ccccc3-c3ccccc3)n1)CC2.

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

The InChIKey is SVRDWVJLYZLJLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H33FN4O2S/c1-26-12-10-18-32(41)37(26)43-39(46)35-24-28-22-23-45(34-20-9-8-17-31(34)38(28)48-35)40(47)33-19-11-21-36(42-33)44(2)25-29-15-6-7-16-30(29)27-13-4-3-5-14-27/h3-21,24H,22-23,25H2,1-2H3,(H,43,46).

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

N-(2-fluoro-6-methylphenyl)-6-[6-[methyl-[(2-phenylphenyl)methyl]amino]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide has a molecular weight of 652.80 g/mol, XLogP of 9.02, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-fluoro-6-methylphenyl)-6-[6-[methyl-[(2-phenylphenyl)methyl]amino]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide is sourced from PubChem (CID 130248781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).