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

C33H33FN4O3S — CID 130307487

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

N-(2-fluoro-6-methylphenyl)-6-[6-[(2S)-2-(2-methoxyethyl)pyrrolidin-1-yl]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide (PubChem CID 130307487) has the molecular formula C33H33FN4O3S and a molecular weight of 584.72 g/mol. Its IUPAC name is N-(2-fluoro-6-methylphenyl)-6-[6-[(2S)-2-(2-methoxyethyl)pyrrolidin-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-(2-methoxyethyl)pyrrolidin-1-yl]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
• PubChem CID: 130307487
• Molecular Formula: C33H33FN4O3S
• Molecular Weight: 584.72 g/mol
• Exact Mass: 584.23
• IUPAC Name: N-(2-fluoro-6-methylphenyl)-6-[6-[(2S)-2-(2-methoxyethyl)pyrrolidin-1-yl]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
• SMILES: COCC[C@@H]1CCCN1c1cccc(C(=O)N2CCc3cc(C(=O)Nc4c(C)cccc4F)sc3-c3ccccc32)n1
• InChI: InChI=1S/C33H33FN4O3S/c1-21-8-5-11-25(34)30(21)36-32(39)28-20-22-15-18-38(27-13-4-3-10-24(27)31(22)42-28)33(40)26-12-6-14-29(35-26)37-17-7-9-23(37)16-19-41-2/h3-6,8,10-14,20,23H,7,9,15-19H2,1-2H3,(H,36,39)/t23-/m0/s1
• InChIKey: HYPVUFYKRXKDTA-QHCPKHFHSA-N
• XLogP: 6.72
• TPSA: 74.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.72
LogP ≤ 5	6.72
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-(2-methoxyethyl)pyrrolidin-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-(2-methoxyethyl)pyrrolidin-1-yl]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide (CID 130307487) is N-(2-fluoro-6-methylphenyl)-6-[6-[(2S)-2-(2-methoxyethyl)pyrrolidin-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-(2-methoxyethyl)pyrrolidin-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-(2-methoxyethyl)pyrrolidin-1-yl]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide is COCC[C@@H]1CCCN1c1cccc(C(=O)N2CCc3cc(C(=O)Nc4c(C)cccc4F)sc3-c3ccccc32)n1.

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

The InChIKey is HYPVUFYKRXKDTA-QHCPKHFHSA-N. The full InChI is InChI=1S/C33H33FN4O3S/c1-21-8-5-11-25(34)30(21)36-32(39)28-20-22-15-18-38(27-13-4-3-10-24(27)31(22)42-28)33(40)26-12-6-14-29(35-26)37-17-7-9-23(37)16-19-41-2/h3-6,8,10-14,20,23H,7,9,15-19H2,1-2H3,(H,36,39)/t23-/m0/s1.

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

N-(2-fluoro-6-methylphenyl)-6-[6-[(2S)-2-(2-methoxyethyl)pyrrolidin-1-yl]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide has a molecular weight of 584.72 g/mol, XLogP of 6.72, 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-[(2S)-2-(2-methoxyethyl)pyrrolidin-1-yl]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide is sourced from PubChem (CID 130307487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).