N-[2-[5-(4-carbamoylphenyl)-1H-imidazol-2-yl]propan-2-yl]-13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide

C37H39N5O4 — CID 23152278

About N-[2-[5-(4-carbamoylphenyl)-1H-imidazol-2-yl]propan-2-yl]-13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide

N-[2-[5-(4-carbamoylphenyl)-1H-imidazol-2-yl]propan-2-yl]-13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide (PubChem CID 23152278) has the molecular formula C37H39N5O4 and a molecular weight of 617.75 g/mol. Its IUPAC name is N-[2-[5-(4-carbamoylphenyl)-1H-imidazol-2-yl]propan-2-yl]-13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide.

Molecular Properties

• Compound Name: N-[2-[5-(4-carbamoylphenyl)-1H-imidazol-2-yl]propan-2-yl]-13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide
• PubChem CID: 23152278
• Molecular Formula: C37H39N5O4
• Molecular Weight: 617.75 g/mol
• Exact Mass: 617.30
• IUPAC Name: N-[2-[5-(4-carbamoylphenyl)-1H-imidazol-2-yl]propan-2-yl]-13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide
• SMILES: COc1ccc2c(c1)OCCn1c-2c(C2CCCCC2)c2ccc(C(=O)NC(C)(C)c3ncc(-c4ccc(C(N)=O)cc4)[nH]3)cc21
• InChI: InChI=1S/C37H39N5O4/c1-37(2,36-39-21-29(40-36)22-9-11-24(12-10-22)34(38)43)41-35(44)25-13-15-27-30(19-25)42-17-18-46-31-20-26(45-3)14-16-28(31)33(42)32(27)23-7-5-4-6-8-23/h9-16,19-21,23H,4-8,17-18H2,1-3H3,(H2,38,43)(H,39,40)(H,41,44)
• InChIKey: ROORONFQHUOHIQ-UHFFFAOYSA-N
• XLogP: 6.91
• TPSA: 124.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.75
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-(4-carbamoylphenyl)-1H-imidazol-2-yl]propan-2-yl]-13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide?

The IUPAC name of N-[2-[5-(4-carbamoylphenyl)-1H-imidazol-2-yl]propan-2-yl]-13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide (CID 23152278) is N-[2-[5-(4-carbamoylphenyl)-1H-imidazol-2-yl]propan-2-yl]-13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide.

What is the SMILES notation for N-[2-[5-(4-carbamoylphenyl)-1H-imidazol-2-yl]propan-2-yl]-13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide?

The canonical SMILES for N-[2-[5-(4-carbamoylphenyl)-1H-imidazol-2-yl]propan-2-yl]-13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide is COc1ccc2c(c1)OCCn1c-2c(C2CCCCC2)c2ccc(C(=O)NC(C)(C)c3ncc(-c4ccc(C(N)=O)cc4)[nH]3)cc21.

What is the InChIKey of N-[2-[5-(4-carbamoylphenyl)-1H-imidazol-2-yl]propan-2-yl]-13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide?

The InChIKey is ROORONFQHUOHIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39N5O4/c1-37(2,36-39-21-29(40-36)22-9-11-24(12-10-22)34(38)43)41-35(44)25-13-15-27-30(19-25)42-17-18-46-31-20-26(45-3)14-16-28(31)33(42)32(27)23-7-5-4-6-8-23/h9-16,19-21,23H,4-8,17-18H2,1-3H3,(H2,38,43)(H,39,40)(H,41,44).

What are the key properties of N-[2-[5-(4-carbamoylphenyl)-1H-imidazol-2-yl]propan-2-yl]-13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide?

N-[2-[5-(4-carbamoylphenyl)-1H-imidazol-2-yl]propan-2-yl]-13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide has a molecular weight of 617.75 g/mol, XLogP of 6.91, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[5-(4-carbamoylphenyl)-1H-imidazol-2-yl]propan-2-yl]-13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide is sourced from PubChem (CID 23152278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).