N-(2-fluoro-6-methylphenyl)-6-[6-(2-methyl-1-oxo-1,2,5-thiadiazepan-5-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide

C31H30FN5O3S2 — CID 167045559

About N-(2-fluoro-6-methylphenyl)-6-[6-(2-methyl-1-oxo-1,2,5-thiadiazepan-5-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide

N-(2-fluoro-6-methylphenyl)-6-[6-(2-methyl-1-oxo-1,2,5-thiadiazepan-5-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide (PubChem CID 167045559) has the molecular formula C31H30FN5O3S2 and a molecular weight of 603.75 g/mol. Its IUPAC name is N-(2-fluoro-6-methylphenyl)-6-[6-(2-methyl-1-oxo-1,2,5-thiadiazepan-5-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-(2-methyl-1-oxo-1,2,5-thiadiazepan-5-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
• PubChem CID: 167045559
• Molecular Formula: C31H30FN5O3S2
• Molecular Weight: 603.75 g/mol
• Exact Mass: 603.18
• IUPAC Name: N-(2-fluoro-6-methylphenyl)-6-[6-(2-methyl-1-oxo-1,2,5-thiadiazepan-5-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(N3CCN(C)S(=O)CC3)n1)CC2
• InChI: InChI=1S/C31H30FN5O3S2/c1-20-7-5-9-23(32)28(20)34-30(38)26-19-21-13-14-37(25-11-4-3-8-22(25)29(21)41-26)31(39)24-10-6-12-27(33-24)36-16-15-35(2)42(40)18-17-36/h3-12,19H,13-18H2,1-2H3,(H,34,38)
• InChIKey: CRKVCIUPFZVUBS-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 85.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.75
LogP ≤ 5	5.13
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-(2-methyl-1-oxo-1,2,5-thiadiazepan-5-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-(2-methyl-1-oxo-1,2,5-thiadiazepan-5-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide (CID 167045559) is N-(2-fluoro-6-methylphenyl)-6-[6-(2-methyl-1-oxo-1,2,5-thiadiazepan-5-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-(2-methyl-1-oxo-1,2,5-thiadiazepan-5-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-(2-methyl-1-oxo-1,2,5-thiadiazepan-5-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(N3CCN(C)S(=O)CC3)n1)CC2.

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

The InChIKey is CRKVCIUPFZVUBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FN5O3S2/c1-20-7-5-9-23(32)28(20)34-30(38)26-19-21-13-14-37(25-11-4-3-8-22(25)29(21)41-26)31(39)24-10-6-12-27(33-24)36-16-15-35(2)42(40)18-17-36/h3-12,19H,13-18H2,1-2H3,(H,34,38).

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

N-(2-fluoro-6-methylphenyl)-6-[6-(2-methyl-1-oxo-1,2,5-thiadiazepan-5-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide has a molecular weight of 603.75 g/mol, XLogP of 5.13, 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-(2-methyl-1-oxo-1,2,5-thiadiazepan-5-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide is sourced from PubChem (CID 167045559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).