3-[4-[[4-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid

C39H41N3O5 — CID 66795253

About 3-[4-[[4-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid

3-[4-[[4-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid (PubChem CID 66795253) has the molecular formula C39H41N3O5 and a molecular weight of 631.77 g/mol. Its IUPAC name is 3-[4-[[4-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: 3-[4-[[4-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid
• PubChem CID: 66795253
• Molecular Formula: C39H41N3O5
• Molecular Weight: 631.77 g/mol
• Exact Mass: 631.30
• IUPAC Name: 3-[4-[[4-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid
• SMILES: O=C(O)C=Cc1ccc(NC(=O)C2CCC(NC(=O)c3ccc4c(C5CCCCC5)c5n(c4c3)CCOc3ccccc3-5)CC2)cc1
• InChI: InChI=1S/C39H41N3O5/c43-35(44)21-12-25-10-16-29(17-11-25)40-38(45)27-13-18-30(19-14-27)41-39(46)28-15-20-31-33(24-28)42-22-23-47-34-9-5-4-8-32(34)37(42)36(31)26-6-2-1-3-7-26/h4-5,8-12,15-17,20-21,24,26-27,30H,1-3,6-7,13-14,18-19,22-23H2,(H,40,45)(H,41,46)(H,43,44)
• InChIKey: CCPVKFLOPJUFTD-UHFFFAOYSA-N
• XLogP: 7.77
• TPSA: 109.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.77
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid?

The IUPAC name of 3-[4-[[4-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid (CID 66795253) is 3-[4-[[4-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid.

What is the SMILES notation for 3-[4-[[4-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid?

The canonical SMILES for 3-[4-[[4-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid is O=C(O)C=Cc1ccc(NC(=O)C2CCC(NC(=O)c3ccc4c(C5CCCCC5)c5n(c4c3)CCOc3ccccc3-5)CC2)cc1.

What is the InChIKey of 3-[4-[[4-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid?

The InChIKey is CCPVKFLOPJUFTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41N3O5/c43-35(44)21-12-25-10-16-29(17-11-25)40-38(45)27-13-18-30(19-14-27)41-39(46)28-15-20-31-33(24-28)42-22-23-47-34-9-5-4-8-32(34)37(42)36(31)26-6-2-1-3-7-26/h4-5,8-12,15-17,20-21,24,26-27,30H,1-3,6-7,13-14,18-19,22-23H2,(H,40,45)(H,41,46)(H,43,44).

What are the key properties of 3-[4-[[4-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid?

3-[4-[[4-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid has a molecular weight of 631.77 g/mol, XLogP of 7.77, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[4-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 66795253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).