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

C38H39N3O6 — CID 66795415

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

3-[3-[[1-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid (PubChem CID 66795415) has the molecular formula C38H39N3O6 and a molecular weight of 633.75 g/mol. Its IUPAC name is 3-[3-[[1-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: 3-[3-[[1-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid
• PubChem CID: 66795415
• Molecular Formula: C38H39N3O6
• Molecular Weight: 633.75 g/mol
• Exact Mass: 633.28
• IUPAC Name: 3-[3-[[1-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid
• SMILES: COc1ccc2c(c1)OCCn1c-2c(C2CCCCC2)c2ccc(C(=O)NC3(C(=O)Nc4cccc(C=CC(=O)O)c4)CCC3)cc21
• InChI: InChI=1S/C38H39N3O6/c1-46-28-13-15-30-32(23-28)47-20-19-41-31-22-26(12-14-29(31)34(35(30)41)25-8-3-2-4-9-25)36(44)40-38(17-6-18-38)37(45)39-27-10-5-7-24(21-27)11-16-33(42)43/h5,7,10-16,21-23,25H,2-4,6,8-9,17-20H2,1H3,(H,39,45)(H,40,44)(H,42,43)
• InChIKey: FDJGNYBWRBTOSM-UHFFFAOYSA-N
• XLogP: 7.15
• TPSA: 118.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.75
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[3-[[1-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid (CID 66795415) is 3-[3-[[1-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid.

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

The canonical SMILES for 3-[3-[[1-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid is COc1ccc2c(c1)OCCn1c-2c(C2CCCCC2)c2ccc(C(=O)NC3(C(=O)Nc4cccc(C=CC(=O)O)c4)CCC3)cc21.

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

The InChIKey is FDJGNYBWRBTOSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39N3O6/c1-46-28-13-15-30-32(23-28)47-20-19-41-31-22-26(12-14-29(31)34(35(30)41)25-8-3-2-4-9-25)36(44)40-38(17-6-18-38)37(45)39-27-10-5-7-24(21-27)11-16-33(42)43/h5,7,10-16,21-23,25H,2-4,6,8-9,17-20H2,1H3,(H,39,45)(H,40,44)(H,42,43).

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

3-[3-[[1-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid has a molecular weight of 633.75 g/mol, XLogP of 7.15, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[1-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 66795415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).