tert-butyl 2-[1-[2-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-2-methylpropanoyl]piperidin-4-yl]acetate

C38H49N3O5 — CID 123139489

About tert-butyl 2-[1-[2-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-2-methylpropanoyl]piperidin-4-yl]acetate

tert-butyl 2-[1-[2-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-2-methylpropanoyl]piperidin-4-yl]acetate (PubChem CID 123139489) has the molecular formula C38H49N3O5 and a molecular weight of 627.83 g/mol. Its IUPAC name is tert-butyl 2-[1-[2-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-2-methylpropanoyl]piperidin-4-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[1-[2-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-2-methylpropanoyl]piperidin-4-yl]acetate
• PubChem CID: 123139489
• Molecular Formula: C38H49N3O5
• Molecular Weight: 627.83 g/mol
• Exact Mass: 627.37
• IUPAC Name: tert-butyl 2-[1-[2-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-2-methylpropanoyl]piperidin-4-yl]acetate
• SMILES: CC(C)(C)OC(=O)CC1CCN(C(=O)C(C)(C)NC(=O)c2ccc3c(C4CCCCC4)c4n(c3c2)CCOc2ccccc2-4)CC1
• InChI: InChI=1S/C38H49N3O5/c1-37(2,3)46-32(42)23-25-17-19-40(20-18-25)36(44)38(4,5)39-35(43)27-15-16-28-30(24-27)41-21-22-45-31-14-10-9-13-29(31)34(41)33(28)26-11-7-6-8-12-26/h9-10,13-16,24-26H,6-8,11-12,17-23H2,1-5H3,(H,39,43)
• InChIKey: HDJBGIOWAHOXEK-UHFFFAOYSA-N
• XLogP: 7.23
• TPSA: 89.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.83
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1-[2-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-2-methylpropanoyl]piperidin-4-yl]acetate?

The IUPAC name of tert-butyl 2-[1-[2-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-2-methylpropanoyl]piperidin-4-yl]acetate (CID 123139489) is tert-butyl 2-[1-[2-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-2-methylpropanoyl]piperidin-4-yl]acetate.

What is the SMILES notation for tert-butyl 2-[1-[2-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-2-methylpropanoyl]piperidin-4-yl]acetate?

The canonical SMILES for tert-butyl 2-[1-[2-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-2-methylpropanoyl]piperidin-4-yl]acetate is CC(C)(C)OC(=O)CC1CCN(C(=O)C(C)(C)NC(=O)c2ccc3c(C4CCCCC4)c4n(c3c2)CCOc2ccccc2-4)CC1.

What is the InChIKey of tert-butyl 2-[1-[2-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-2-methylpropanoyl]piperidin-4-yl]acetate?

The InChIKey is HDJBGIOWAHOXEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H49N3O5/c1-37(2,3)46-32(42)23-25-17-19-40(20-18-25)36(44)38(4,5)39-35(43)27-15-16-28-30(24-27)41-21-22-45-31-14-10-9-13-29(31)34(41)33(28)26-11-7-6-8-12-26/h9-10,13-16,24-26H,6-8,11-12,17-23H2,1-5H3,(H,39,43).

What are the key properties of tert-butyl 2-[1-[2-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-2-methylpropanoyl]piperidin-4-yl]acetate?

tert-butyl 2-[1-[2-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-2-methylpropanoyl]piperidin-4-yl]acetate has a molecular weight of 627.83 g/mol, XLogP of 7.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[1-[2-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-2-methylpropanoyl]piperidin-4-yl]acetate is sourced from PubChem (CID 123139489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).