methyl 2-[2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]propan-2-yl]-3H-benzimidazole-5-carboxylate

C36H38N4O5 — CID 23152320

About methyl 2-[2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]propan-2-yl]-3H-benzimidazole-5-carboxylate

methyl 2-[2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]propan-2-yl]-3H-benzimidazole-5-carboxylate (PubChem CID 23152320) has the molecular formula C36H38N4O5 and a molecular weight of 606.72 g/mol. Its IUPAC name is methyl 2-[2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]propan-2-yl]-3H-benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]propan-2-yl]-3H-benzimidazole-5-carboxylate
• PubChem CID: 23152320
• Molecular Formula: C36H38N4O5
• Molecular Weight: 606.72 g/mol
• Exact Mass: 606.28
• IUPAC Name: methyl 2-[2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]propan-2-yl]-3H-benzimidazole-5-carboxylate
• SMILES: COC(=O)c1ccc2nc(C(C)(C)NC(=O)c3ccc4c(C5CCCCC5)c5n(c4c3)CCOc3cc(OC)ccc3-5)[nH]c2c1
• InChI: InChI=1S/C36H38N4O5/c1-36(2,35-37-27-15-11-23(34(42)44-4)18-28(27)38-35)39-33(41)22-10-13-25-29(19-22)40-16-17-45-30-20-24(43-3)12-14-26(30)32(40)31(25)21-8-6-5-7-9-21/h10-15,18-21H,5-9,16-17H2,1-4H3,(H,37,38)(H,39,41)
• InChIKey: WAMPKVCOCISCLS-UHFFFAOYSA-N
• XLogP: 7.09
• TPSA: 107.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.72
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]propan-2-yl]-3H-benzimidazole-5-carboxylate?

The IUPAC name of methyl 2-[2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]propan-2-yl]-3H-benzimidazole-5-carboxylate (CID 23152320) is methyl 2-[2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]propan-2-yl]-3H-benzimidazole-5-carboxylate.

What is the SMILES notation for methyl 2-[2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]propan-2-yl]-3H-benzimidazole-5-carboxylate?

The canonical SMILES for methyl 2-[2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]propan-2-yl]-3H-benzimidazole-5-carboxylate is COC(=O)c1ccc2nc(C(C)(C)NC(=O)c3ccc4c(C5CCCCC5)c5n(c4c3)CCOc3cc(OC)ccc3-5)[nH]c2c1.

What is the InChIKey of methyl 2-[2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]propan-2-yl]-3H-benzimidazole-5-carboxylate?

The InChIKey is WAMPKVCOCISCLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N4O5/c1-36(2,35-37-27-15-11-23(34(42)44-4)18-28(27)38-35)39-33(41)22-10-13-25-29(19-22)40-16-17-45-30-20-24(43-3)12-14-26(30)32(40)31(25)21-8-6-5-7-9-21/h10-15,18-21H,5-9,16-17H2,1-4H3,(H,37,38)(H,39,41).

What are the key properties of methyl 2-[2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]propan-2-yl]-3H-benzimidazole-5-carboxylate?

methyl 2-[2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]propan-2-yl]-3H-benzimidazole-5-carboxylate has a molecular weight of 606.72 g/mol, XLogP of 7.09, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]propan-2-yl]-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 23152320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).