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

C31H29FN4O3S — CID 130248667

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

N-(2-fluoro-6-methylphenyl)-6-[6-(oxan-4-ylamino)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide (PubChem CID 130248667) has the molecular formula C31H29FN4O3S and a molecular weight of 556.66 g/mol. Its IUPAC name is N-(2-fluoro-6-methylphenyl)-6-[6-(oxan-4-ylamino)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide.

Molecular Properties

• Compound Name: N-(2-fluoro-6-methylphenyl)-6-[6-(oxan-4-ylamino)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
• PubChem CID: 130248667
• Molecular Formula: C31H29FN4O3S
• Molecular Weight: 556.66 g/mol
• Exact Mass: 556.19
• IUPAC Name: N-(2-fluoro-6-methylphenyl)-6-[6-(oxan-4-ylamino)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
• SMILES: Cc1cccc(F)c1NC(=O)c1cc2c(s1)-c1ccccc1N(C(=O)c1cccc(NC3CCOCC3)n1)CC2
• InChI: InChI=1S/C31H29FN4O3S/c1-19-6-4-8-23(32)28(19)35-30(37)26-18-20-12-15-36(25-10-3-2-7-22(25)29(20)40-26)31(38)24-9-5-11-27(34-24)33-21-13-16-39-17-14-21/h2-11,18,21H,12-17H2,1H3,(H,33,34)(H,35,37)
• InChIKey: PQRLCMVDTHHYAO-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 83.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.66
LogP ≤ 5	6.30
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-(oxan-4-ylamino)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?

The IUPAC name of N-(2-fluoro-6-methylphenyl)-6-[6-(oxan-4-ylamino)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide (CID 130248667) is N-(2-fluoro-6-methylphenyl)-6-[6-(oxan-4-ylamino)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-(oxan-4-ylamino)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?

The canonical SMILES for N-(2-fluoro-6-methylphenyl)-6-[6-(oxan-4-ylamino)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide is Cc1cccc(F)c1NC(=O)c1cc2c(s1)-c1ccccc1N(C(=O)c1cccc(NC3CCOCC3)n1)CC2.

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

The InChIKey is PQRLCMVDTHHYAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FN4O3S/c1-19-6-4-8-23(32)28(19)35-30(37)26-18-20-12-15-36(25-10-3-2-7-22(25)29(20)40-26)31(38)24-9-5-11-27(34-24)33-21-13-16-39-17-14-21/h2-11,18,21H,12-17H2,1H3,(H,33,34)(H,35,37).

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

N-(2-fluoro-6-methylphenyl)-6-[6-(oxan-4-ylamino)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide has a molecular weight of 556.66 g/mol, XLogP of 6.30, 5 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-(oxan-4-ylamino)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide is sourced from PubChem (CID 130248667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).