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

C26H30ClN3O4S — CID 92749222

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

(5R)-4-(5-chloro-2-methoxyphenyl)-10-methyl-3-oxo-N-(3-propan-2-yloxypropyl)-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide (PubChem CID 92749222) has the molecular formula C26H30ClN3O4S and a molecular weight of 516.06 g/mol. Its IUPAC name is (5R)-4-(5-chloro-2-methoxyphenyl)-10-methyl-3-oxo-N-(3-propan-2-yloxypropyl)-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide.

Molecular Properties

• Compound Name: (5R)-4-(5-chloro-2-methoxyphenyl)-10-methyl-3-oxo-N-(3-propan-2-yloxypropyl)-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
• PubChem CID: 92749222
• Molecular Formula: C26H30ClN3O4S
• Molecular Weight: 516.06 g/mol
• Exact Mass: 515.16
• IUPAC Name: (5R)-4-(5-chloro-2-methoxyphenyl)-10-methyl-3-oxo-N-(3-propan-2-yloxypropyl)-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
• SMILES: COc1ccc(Cl)cc1N1C(=O)CSc2c(c3ccccc3n2C)[C@@H]1C(=O)NCCCOC(C)C
• InChI: InChI=1S/C26H30ClN3O4S/c1-16(2)34-13-7-12-28-25(32)24-23-18-8-5-6-9-19(18)29(3)26(23)35-15-22(31)30(24)20-14-17(27)10-11-21(20)33-4/h5-6,8-11,14,16,24H,7,12-13,15H2,1-4H3,(H,28,32)/t24-/m1/s1
• InChIKey: BGJJQPUWXDYJJN-XMMPIXPASA-N
• XLogP: 4.95
• TPSA: 72.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.06
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (5R)-4-(5-chloro-2-methoxyphenyl)-10-methyl-3-oxo-N-(3-propan-2-yloxypropyl)-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide (CID 92749222) is (5R)-4-(5-chloro-2-methoxyphenyl)-10-methyl-3-oxo-N-(3-propan-2-yloxypropyl)-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide.

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

The canonical SMILES for (5R)-4-(5-chloro-2-methoxyphenyl)-10-methyl-3-oxo-N-(3-propan-2-yloxypropyl)-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide is COc1ccc(Cl)cc1N1C(=O)CSc2c(c3ccccc3n2C)[C@@H]1C(=O)NCCCOC(C)C.

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

The InChIKey is BGJJQPUWXDYJJN-XMMPIXPASA-N. The full InChI is InChI=1S/C26H30ClN3O4S/c1-16(2)34-13-7-12-28-25(32)24-23-18-8-5-6-9-19(18)29(3)26(23)35-15-22(31)30(24)20-14-17(27)10-11-21(20)33-4/h5-6,8-11,14,16,24H,7,12-13,15H2,1-4H3,(H,28,32)/t24-/m1/s1.

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

(5R)-4-(5-chloro-2-methoxyphenyl)-10-methyl-3-oxo-N-(3-propan-2-yloxypropyl)-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide has a molecular weight of 516.06 g/mol, XLogP of 4.95, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-4-(5-chloro-2-methoxyphenyl)-10-methyl-3-oxo-N-(3-propan-2-yloxypropyl)-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide is sourced from PubChem (CID 92749222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).