N-(2-fluoro-6-methylphenyl)-6-[6-[(2S)-2-methylpyrrolidin-1-yl]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide

C31H29FN4O2S — CID 130247948

About N-(2-fluoro-6-methylphenyl)-6-[6-[(2S)-2-methylpyrrolidin-1-yl]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide

N-(2-fluoro-6-methylphenyl)-6-[6-[(2S)-2-methylpyrrolidin-1-yl]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide (PubChem CID 130247948) has the molecular formula C31H29FN4O2S and a molecular weight of 540.66 g/mol. Its IUPAC name is N-(2-fluoro-6-methylphenyl)-6-[6-[(2S)-2-methylpyrrolidin-1-yl]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide.

Molecular Properties

• Compound Name: N-(2-fluoro-6-methylphenyl)-6-[6-[(2S)-2-methylpyrrolidin-1-yl]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
• PubChem CID: 130247948
• Molecular Formula: C31H29FN4O2S
• Molecular Weight: 540.66 g/mol
• Exact Mass: 540.20
• IUPAC Name: N-(2-fluoro-6-methylphenyl)-6-[6-[(2S)-2-methylpyrrolidin-1-yl]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
• SMILES: Cc1cccc(F)c1NC(=O)c1cc2c(s1)-c1ccccc1N(C(=O)c1cccc(N3CCC[C@@H]3C)n1)CC2
• InChI: InChI=1S/C31H29FN4O2S/c1-19-8-5-11-23(32)28(19)34-30(37)26-18-21-15-17-36(25-13-4-3-10-22(25)29(21)39-26)31(38)24-12-6-14-27(33-24)35-16-7-9-20(35)2/h3-6,8,10-14,18,20H,7,9,15-17H2,1-2H3,(H,34,37)/t20-/m0/s1
• InChIKey: IWUBBHNIGPUAJK-FQEVSTJZSA-N
• XLogP: 6.70
• TPSA: 65.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.66
LogP ≤ 5	6.70
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-[(2S)-2-methylpyrrolidin-1-yl]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?

The IUPAC name of N-(2-fluoro-6-methylphenyl)-6-[6-[(2S)-2-methylpyrrolidin-1-yl]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide (CID 130247948) is N-(2-fluoro-6-methylphenyl)-6-[6-[(2S)-2-methylpyrrolidin-1-yl]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-[(2S)-2-methylpyrrolidin-1-yl]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?

The canonical SMILES for N-(2-fluoro-6-methylphenyl)-6-[6-[(2S)-2-methylpyrrolidin-1-yl]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide is Cc1cccc(F)c1NC(=O)c1cc2c(s1)-c1ccccc1N(C(=O)c1cccc(N3CCC[C@@H]3C)n1)CC2.

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

The InChIKey is IWUBBHNIGPUAJK-FQEVSTJZSA-N. The full InChI is InChI=1S/C31H29FN4O2S/c1-19-8-5-11-23(32)28(19)34-30(37)26-18-21-15-17-36(25-13-4-3-10-22(25)29(21)39-26)31(38)24-12-6-14-27(33-24)35-16-7-9-20(35)2/h3-6,8,10-14,18,20H,7,9,15-17H2,1-2H3,(H,34,37)/t20-/m0/s1.

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

N-(2-fluoro-6-methylphenyl)-6-[6-[(2S)-2-methylpyrrolidin-1-yl]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide has a molecular weight of 540.66 g/mol, XLogP of 6.70, 4 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-[(2S)-2-methylpyrrolidin-1-yl]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide is sourced from PubChem (CID 130247948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).