4-[2-[1-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutyl]-2-oxoethyl]benzenesulfonic acid

C36H38N2O7S — CID 123695688

About 4-[2-[1-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutyl]-2-oxoethyl]benzenesulfonic acid

4-[2-[1-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutyl]-2-oxoethyl]benzenesulfonic acid (PubChem CID 123695688) has the molecular formula C36H38N2O7S and a molecular weight of 642.77 g/mol. Its IUPAC name is 4-[2-[1-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutyl]-2-oxoethyl]benzenesulfonic acid.

Molecular Properties

• Compound Name: 4-[2-[1-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutyl]-2-oxoethyl]benzenesulfonic acid
• PubChem CID: 123695688
• Molecular Formula: C36H38N2O7S
• Molecular Weight: 642.77 g/mol
• Exact Mass: 642.24
• IUPAC Name: 4-[2-[1-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutyl]-2-oxoethyl]benzenesulfonic acid
• SMILES: COc1ccc2c(c1)OCCn1c-2c(C2CCCCC2)c2ccc(C(=O)NC3(C(=O)Cc4ccc(S(=O)(=O)O)cc4)CCC3)cc21
• InChI: InChI=1S/C36H38N2O7S/c1-44-26-11-15-29-31(22-26)45-19-18-38-30-21-25(10-14-28(30)33(34(29)38)24-6-3-2-4-7-24)35(40)37-36(16-5-17-36)32(39)20-23-8-12-27(13-9-23)46(41,42)43/h8-15,21-22,24H,2-7,16-20H2,1H3,(H,37,40)(H,41,42,43)
• InChIKey: WHFUZZBSODVPFA-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 123.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.77
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutyl]-2-oxoethyl]benzenesulfonic acid?

The IUPAC name of 4-[2-[1-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutyl]-2-oxoethyl]benzenesulfonic acid (CID 123695688) is 4-[2-[1-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutyl]-2-oxoethyl]benzenesulfonic acid.

What is the SMILES notation for 4-[2-[1-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutyl]-2-oxoethyl]benzenesulfonic acid?

The canonical SMILES for 4-[2-[1-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutyl]-2-oxoethyl]benzenesulfonic acid is COc1ccc2c(c1)OCCn1c-2c(C2CCCCC2)c2ccc(C(=O)NC3(C(=O)Cc4ccc(S(=O)(=O)O)cc4)CCC3)cc21.

What is the InChIKey of 4-[2-[1-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutyl]-2-oxoethyl]benzenesulfonic acid?

The InChIKey is WHFUZZBSODVPFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N2O7S/c1-44-26-11-15-29-31(22-26)45-19-18-38-30-21-25(10-14-28(30)33(34(29)38)24-6-3-2-4-7-24)35(40)37-36(16-5-17-36)32(39)20-23-8-12-27(13-9-23)46(41,42)43/h8-15,21-22,24H,2-7,16-20H2,1H3,(H,37,40)(H,41,42,43).

What are the key properties of 4-[2-[1-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutyl]-2-oxoethyl]benzenesulfonic acid?

4-[2-[1-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutyl]-2-oxoethyl]benzenesulfonic acid has a molecular weight of 642.77 g/mol, XLogP of 6.47, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[1-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutyl]-2-oxoethyl]benzenesulfonic acid is sourced from PubChem (CID 123695688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).