13-cyclohexyl-3-[[2-morpholin-4-yl-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid

C38H41N3O6 — CID 16729595

About 13-cyclohexyl-3-[[2-morpholin-4-yl-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid

13-cyclohexyl-3-[[2-morpholin-4-yl-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid (PubChem CID 16729595) has the molecular formula C38H41N3O6 and a molecular weight of 635.76 g/mol. Its IUPAC name is 13-cyclohexyl-3-[[2-morpholin-4-yl-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid.

Molecular Properties

• Compound Name: 13-cyclohexyl-3-[[2-morpholin-4-yl-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid
• PubChem CID: 16729595
• Molecular Formula: C38H41N3O6
• Molecular Weight: 635.76 g/mol
• Exact Mass: 635.30
• IUPAC Name: 13-cyclohexyl-3-[[2-morpholin-4-yl-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid
• SMILES: O=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCOc1cc(OCc2cc(N4CCCC4=O)ccc2N2CCOCC2)ccc1-3
• InChI: InChI=1S/C38H41N3O6/c42-35-7-4-14-40(35)28-9-13-32(39-15-18-45-19-16-39)27(21-28)24-47-29-10-12-31-34(23-29)46-20-17-41-33-22-26(38(43)44)8-11-30(33)36(37(31)41)25-5-2-1-3-6-25/h8-13,21-23,25H,1-7,14-20,24H2,(H,43,44)
• InChIKey: NLMKZPVITPSVKD-UHFFFAOYSA-N
• XLogP: 6.99
• TPSA: 93.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.76
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 13-cyclohexyl-3-[[2-morpholin-4-yl-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid?

The IUPAC name of 13-cyclohexyl-3-[[2-morpholin-4-yl-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid (CID 16729595) is 13-cyclohexyl-3-[[2-morpholin-4-yl-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid.

What is the SMILES notation for 13-cyclohexyl-3-[[2-morpholin-4-yl-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid?

The canonical SMILES for 13-cyclohexyl-3-[[2-morpholin-4-yl-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid is O=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCOc1cc(OCc2cc(N4CCCC4=O)ccc2N2CCOCC2)ccc1-3.

What is the InChIKey of 13-cyclohexyl-3-[[2-morpholin-4-yl-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid?

The InChIKey is NLMKZPVITPSVKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41N3O6/c42-35-7-4-14-40(35)28-9-13-32(39-15-18-45-19-16-39)27(21-28)24-47-29-10-12-31-34(23-29)46-20-17-41-33-22-26(38(43)44)8-11-30(33)36(37(31)41)25-5-2-1-3-6-25/h8-13,21-23,25H,1-7,14-20,24H2,(H,43,44).

What are the key properties of 13-cyclohexyl-3-[[2-morpholin-4-yl-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid?

13-cyclohexyl-3-[[2-morpholin-4-yl-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid has a molecular weight of 635.76 g/mol, XLogP of 6.99, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 13-cyclohexyl-3-[[2-morpholin-4-yl-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid is sourced from PubChem (CID 16729595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).