13-cyclohexyl-N-[(1S)-2-(4-hydroxyphenyl)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide

C35H36N4O5 — CID 66795508

About 13-cyclohexyl-N-[(1S)-2-(4-hydroxyphenyl)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide

13-cyclohexyl-N-[(1S)-2-(4-hydroxyphenyl)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide (PubChem CID 66795508) has the molecular formula C35H36N4O5 and a molecular weight of 592.70 g/mol. Its IUPAC name is 13-cyclohexyl-N-[(1S)-2-(4-hydroxyphenyl)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide.

Molecular Properties

• Compound Name: 13-cyclohexyl-N-[(1S)-2-(4-hydroxyphenyl)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide
• PubChem CID: 66795508
• Molecular Formula: C35H36N4O5
• Molecular Weight: 592.70 g/mol
• Exact Mass: 592.27
• IUPAC Name: 13-cyclohexyl-N-[(1S)-2-(4-hydroxyphenyl)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide
• SMILES: COc1ccc2c(c1)OCCn1c-2c(C2CCCCC2)c2ccc(C(=O)N[C@@H](Cc3ccc(O)cc3)c3nc(C)no3)cc21
• InChI: InChI=1S/C35H36N4O5/c1-21-36-35(44-38-21)29(18-22-8-11-25(40)12-9-22)37-34(41)24-10-14-27-30(19-24)39-16-17-43-31-20-26(42-2)13-15-28(31)33(39)32(27)23-6-4-3-5-7-23/h8-15,19-20,23,29,40H,3-7,16-18H2,1-2H3,(H,37,41)/t29-/m0/s1
• InChIKey: WNJRDKSBOLOHFN-LJAQVGFWSA-N
• XLogP: 6.87
• TPSA: 111.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.70
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 13-cyclohexyl-N-[(1S)-2-(4-hydroxyphenyl)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide?

The IUPAC name of 13-cyclohexyl-N-[(1S)-2-(4-hydroxyphenyl)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide (CID 66795508) is 13-cyclohexyl-N-[(1S)-2-(4-hydroxyphenyl)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide.

What is the SMILES notation for 13-cyclohexyl-N-[(1S)-2-(4-hydroxyphenyl)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide?

The canonical SMILES for 13-cyclohexyl-N-[(1S)-2-(4-hydroxyphenyl)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide is COc1ccc2c(c1)OCCn1c-2c(C2CCCCC2)c2ccc(C(=O)N[C@@H](Cc3ccc(O)cc3)c3nc(C)no3)cc21.

What is the InChIKey of 13-cyclohexyl-N-[(1S)-2-(4-hydroxyphenyl)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide?

The InChIKey is WNJRDKSBOLOHFN-LJAQVGFWSA-N. The full InChI is InChI=1S/C35H36N4O5/c1-21-36-35(44-38-21)29(18-22-8-11-25(40)12-9-22)37-34(41)24-10-14-27-30(19-24)39-16-17-43-31-20-26(42-2)13-15-28(31)33(39)32(27)23-6-4-3-5-7-23/h8-15,19-20,23,29,40H,3-7,16-18H2,1-2H3,(H,37,41)/t29-/m0/s1.

What are the key properties of 13-cyclohexyl-N-[(1S)-2-(4-hydroxyphenyl)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide?

13-cyclohexyl-N-[(1S)-2-(4-hydroxyphenyl)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide has a molecular weight of 592.70 g/mol, XLogP of 6.87, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 13-cyclohexyl-N-[(1S)-2-(4-hydroxyphenyl)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide is sourced from PubChem (CID 66795508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).