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

C35H31FN4O3S — CID 130248691

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

N-(2-fluoro-6-methylphenyl)-6-[6-[[(1S)-2-methoxy-1-phenylethyl]amino]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide (PubChem CID 130248691) 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-[[(1S)-2-methoxy-1-phenylethyl]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-[[(1S)-2-methoxy-1-phenylethyl]amino]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
• PubChem CID: 130248691
• Molecular Formula: C35H31FN4O3S
• Molecular Weight: 606.72 g/mol
• Exact Mass: 606.21
• IUPAC Name: N-(2-fluoro-6-methylphenyl)-6-[6-[[(1S)-2-methoxy-1-phenylethyl]amino]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
• SMILES: COC[C@@H](Nc1cccc(C(=O)N2CCc3cc(C(=O)Nc4c(C)cccc4F)sc3-c3ccccc32)n1)c1ccccc1
• InChI: InChI=1S/C35H31FN4O3S/c1-22-10-8-14-26(36)32(22)39-34(41)30-20-24-18-19-40(29-16-7-6-13-25(29)33(24)44-30)35(42)27-15-9-17-31(37-27)38-28(21-43-2)23-11-4-3-5-12-23/h3-17,20,28H,18-19,21H2,1-2H3,(H,37,38)(H,39,41)/t28-/m1/s1
• InChIKey: KBNLWXQJFGYRTL-MUUNZHRXSA-N
• XLogP: 7.51
• TPSA: 83.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.72
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(2-fluoro-6-methylphenyl)-6-[6-[[(1S)-2-methoxy-1-phenylethyl]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-[[(1S)-2-methoxy-1-phenylethyl]amino]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide (CID 130248691) is N-(2-fluoro-6-methylphenyl)-6-[6-[[(1S)-2-methoxy-1-phenylethyl]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-[[(1S)-2-methoxy-1-phenylethyl]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-[[(1S)-2-methoxy-1-phenylethyl]amino]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide is COC[C@@H](Nc1cccc(C(=O)N2CCc3cc(C(=O)Nc4c(C)cccc4F)sc3-c3ccccc32)n1)c1ccccc1.

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

The InChIKey is KBNLWXQJFGYRTL-MUUNZHRXSA-N. The full InChI is InChI=1S/C35H31FN4O3S/c1-22-10-8-14-26(36)32(22)39-34(41)30-20-24-18-19-40(29-16-7-6-13-25(29)33(24)44-30)35(42)27-15-9-17-31(37-27)38-28(21-43-2)23-11-4-3-5-12-23/h3-17,20,28H,18-19,21H2,1-2H3,(H,37,38)(H,39,41)/t28-/m1/s1.

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

N-(2-fluoro-6-methylphenyl)-6-[6-[[(1S)-2-methoxy-1-phenylethyl]amino]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide has a molecular weight of 606.72 g/mol, XLogP of 7.51, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-fluoro-6-methylphenyl)-6-[6-[[(1S)-2-methoxy-1-phenylethyl]amino]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide is sourced from PubChem (CID 130248691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).