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

C35H30FN5O2S — CID 130248387

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

N-(2-fluoro-6-methylphenyl)-6-[6-[(2S)-2-pyridin-2-ylpyrrolidin-1-yl]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide (PubChem CID 130248387) has the molecular formula C35H30FN5O2S and a molecular weight of 603.72 g/mol. Its IUPAC name is N-(2-fluoro-6-methylphenyl)-6-[6-[(2S)-2-pyridin-2-ylpyrrolidin-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-pyridin-2-ylpyrrolidin-1-yl]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
• PubChem CID: 130248387
• Molecular Formula: C35H30FN5O2S
• Molecular Weight: 603.72 g/mol
• Exact Mass: 603.21
• IUPAC Name: N-(2-fluoro-6-methylphenyl)-6-[6-[(2S)-2-pyridin-2-ylpyrrolidin-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]3c3ccccn3)n1)CC2
• InChI: InChI=1S/C35H30FN5O2S/c1-22-9-6-11-25(36)32(22)39-34(42)30-21-23-17-20-41(28-14-3-2-10-24(28)33(23)44-30)35(43)27-13-7-16-31(38-27)40-19-8-15-29(40)26-12-4-5-18-37-26/h2-7,9-14,16,18,21,29H,8,15,17,19-20H2,1H3,(H,39,42)/t29-/m0/s1
• InChIKey: CQHWCABPGSKPRR-LJAQVGFWSA-N
• XLogP: 7.45
• TPSA: 78.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.72
LogP ≤ 5	7.45
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-[(2S)-2-pyridin-2-ylpyrrolidin-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-pyridin-2-ylpyrrolidin-1-yl]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide (CID 130248387) is N-(2-fluoro-6-methylphenyl)-6-[6-[(2S)-2-pyridin-2-ylpyrrolidin-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-pyridin-2-ylpyrrolidin-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-pyridin-2-ylpyrrolidin-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]3c3ccccn3)n1)CC2.

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

The InChIKey is CQHWCABPGSKPRR-LJAQVGFWSA-N. The full InChI is InChI=1S/C35H30FN5O2S/c1-22-9-6-11-25(36)32(22)39-34(42)30-21-23-17-20-41(28-14-3-2-10-24(28)33(23)44-30)35(43)27-13-7-16-31(38-27)40-19-8-15-29(40)26-12-4-5-18-37-26/h2-7,9-14,16,18,21,29H,8,15,17,19-20H2,1H3,(H,39,42)/t29-/m0/s1.

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

N-(2-fluoro-6-methylphenyl)-6-[6-[(2S)-2-pyridin-2-ylpyrrolidin-1-yl]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide has a molecular weight of 603.72 g/mol, XLogP of 7.45, 5 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-[(2S)-2-pyridin-2-ylpyrrolidin-1-yl]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide is sourced from PubChem (CID 130248387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).