4-(2,4-difluorophenyl)-N-[(2-methoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide

C27H23F2N3O3S — CID 50790984

About 4-(2,4-difluorophenyl)-N-[(2-methoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide

4-(2,4-difluorophenyl)-N-[(2-methoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide (PubChem CID 50790984) has the molecular formula C27H23F2N3O3S and a molecular weight of 507.56 g/mol. Its IUPAC name is 4-(2,4-difluorophenyl)-N-[(2-methoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide.

Molecular Properties

• Compound Name: 4-(2,4-difluorophenyl)-N-[(2-methoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
• PubChem CID: 50790984
• Molecular Formula: C27H23F2N3O3S
• Molecular Weight: 507.56 g/mol
• Exact Mass: 507.14
• IUPAC Name: 4-(2,4-difluorophenyl)-N-[(2-methoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
• SMILES: COc1ccccc1CNC(=O)C1c2c(n(C)c3ccccc23)SCC(=O)N1c1ccc(F)cc1F
• InChI: InChI=1S/C27H23F2N3O3S/c1-31-20-9-5-4-8-18(20)24-25(26(34)30-14-16-7-3-6-10-22(16)35-2)32(23(33)15-36-27(24)31)21-12-11-17(28)13-19(21)29/h3-13,25H,14-15H2,1-2H3,(H,30,34)
• InChIKey: UPRJJBWIMHWCNJ-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 63.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.56
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-difluorophenyl)-N-[(2-methoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?

The IUPAC name of 4-(2,4-difluorophenyl)-N-[(2-methoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide (CID 50790984) is 4-(2,4-difluorophenyl)-N-[(2-methoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide.

What is the SMILES notation for 4-(2,4-difluorophenyl)-N-[(2-methoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?

The canonical SMILES for 4-(2,4-difluorophenyl)-N-[(2-methoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide is COc1ccccc1CNC(=O)C1c2c(n(C)c3ccccc23)SCC(=O)N1c1ccc(F)cc1F.

What is the InChIKey of 4-(2,4-difluorophenyl)-N-[(2-methoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?

The InChIKey is UPRJJBWIMHWCNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F2N3O3S/c1-31-20-9-5-4-8-18(20)24-25(26(34)30-14-16-7-3-6-10-22(16)35-2)32(23(33)15-36-27(24)31)21-12-11-17(28)13-19(21)29/h3-13,25H,14-15H2,1-2H3,(H,30,34).

What are the key properties of 4-(2,4-difluorophenyl)-N-[(2-methoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?

4-(2,4-difluorophenyl)-N-[(2-methoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide has a molecular weight of 507.56 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,4-difluorophenyl)-N-[(2-methoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide is sourced from PubChem (CID 50790984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).