N-(2-fluoro-6-methylphenyl)-6-[6-(1-thia-6-azaspiro[3.3]heptan-6-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide

C31H27FN4O2S2 — CID 167045389

About N-(2-fluoro-6-methylphenyl)-6-[6-(1-thia-6-azaspiro[3.3]heptan-6-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide

N-(2-fluoro-6-methylphenyl)-6-[6-(1-thia-6-azaspiro[3.3]heptan-6-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide (PubChem CID 167045389) has the molecular formula C31H27FN4O2S2 and a molecular weight of 570.72 g/mol. Its IUPAC name is N-(2-fluoro-6-methylphenyl)-6-[6-(1-thia-6-azaspiro[3.3]heptan-6-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-(1-thia-6-azaspiro[3.3]heptan-6-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
• PubChem CID: 167045389
• Molecular Formula: C31H27FN4O2S2
• Molecular Weight: 570.72 g/mol
• Exact Mass: 570.16
• IUPAC Name: N-(2-fluoro-6-methylphenyl)-6-[6-(1-thia-6-azaspiro[3.3]heptan-6-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(N3CC4(CCS4)C3)n1)CC2
• InChI: InChI=1S/C31H27FN4O2S2/c1-19-6-4-8-22(32)27(19)34-29(37)25-16-20-12-14-36(24-10-3-2-7-21(24)28(20)40-25)30(38)23-9-5-11-26(33-23)35-17-31(18-35)13-15-39-31/h2-11,16H,12-15,17-18H2,1H3,(H,34,37)
• InChIKey: YLIZURBEEVUUBF-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 65.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.72
LogP ≤ 5	6.41
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-(1-thia-6-azaspiro[3.3]heptan-6-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-(1-thia-6-azaspiro[3.3]heptan-6-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide (CID 167045389) is N-(2-fluoro-6-methylphenyl)-6-[6-(1-thia-6-azaspiro[3.3]heptan-6-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-(1-thia-6-azaspiro[3.3]heptan-6-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-(1-thia-6-azaspiro[3.3]heptan-6-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(N3CC4(CCS4)C3)n1)CC2.

What is the InChIKey of N-(2-fluoro-6-methylphenyl)-6-[6-(1-thia-6-azaspiro[3.3]heptan-6-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?

The InChIKey is YLIZURBEEVUUBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27FN4O2S2/c1-19-6-4-8-22(32)27(19)34-29(37)25-16-20-12-14-36(24-10-3-2-7-21(24)28(20)40-25)30(38)23-9-5-11-26(33-23)35-17-31(18-35)13-15-39-31/h2-11,16H,12-15,17-18H2,1H3,(H,34,37).

What are the key properties of N-(2-fluoro-6-methylphenyl)-6-[6-(1-thia-6-azaspiro[3.3]heptan-6-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?

N-(2-fluoro-6-methylphenyl)-6-[6-(1-thia-6-azaspiro[3.3]heptan-6-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide has a molecular weight of 570.72 g/mol, XLogP of 6.41, 4 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-(1-thia-6-azaspiro[3.3]heptan-6-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide is sourced from PubChem (CID 167045389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).