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

C40H37ClN2O5 — CID 16729596

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

3-[[2-(4-chlorophenyl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid (PubChem CID 16729596) has the molecular formula C40H37ClN2O5 and a molecular weight of 661.20 g/mol. Its IUPAC name is 3-[[2-(4-chlorophenyl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[2-(4-chlorophenyl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid
• PubChem CID: 16729596
• Molecular Formula: C40H37ClN2O5
• Molecular Weight: 661.20 g/mol
• Exact Mass: 660.24
• IUPAC Name: 3-[[2-(4-chlorophenyl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid
• SMILES: O=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCOc1cc(OCc2cc(N4CCCC4=O)ccc2-c2ccc(Cl)cc2)ccc1-3
• InChI: InChI=1S/C40H37ClN2O5/c41-29-11-8-25(9-12-29)32-16-13-30(42-18-4-7-37(42)44)21-28(32)24-48-31-14-17-34-36(23-31)47-20-19-43-35-22-27(40(45)46)10-15-33(35)38(39(34)43)26-5-2-1-3-6-26/h8-17,21-23,26H,1-7,18-20,24H2,(H,45,46)
• InChIKey: MJZXZBDZNVUIKZ-UHFFFAOYSA-N
• XLogP: 9.47
• TPSA: 81.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.20
LogP ≤ 5	9.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-[[2-(4-chlorophenyl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid (CID 16729596) is 3-[[2-(4-chlorophenyl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid.

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

The canonical SMILES for 3-[[2-(4-chlorophenyl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid is O=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCOc1cc(OCc2cc(N4CCCC4=O)ccc2-c2ccc(Cl)cc2)ccc1-3.

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

The InChIKey is MJZXZBDZNVUIKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H37ClN2O5/c41-29-11-8-25(9-12-29)32-16-13-30(42-18-4-7-37(42)44)21-28(32)24-48-31-14-17-34-36(23-31)47-20-19-43-35-22-27(40(45)46)10-15-33(35)38(39(34)43)26-5-2-1-3-6-26/h8-17,21-23,26H,1-7,18-20,24H2,(H,45,46).

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

3-[[2-(4-chlorophenyl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid has a molecular weight of 661.20 g/mol, XLogP of 9.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-(4-chlorophenyl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid is sourced from PubChem (CID 16729596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).