1-cyclohexyl-4-[3-(2-methylbenzimidazol-1-yl)propanoyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one

C28H35N5O3 — CID 45160101

About 1-cyclohexyl-4-[3-(2-methylbenzimidazol-1-yl)propanoyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one

1-cyclohexyl-4-[3-(2-methylbenzimidazol-1-yl)propanoyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one (PubChem CID 45160101) has the molecular formula C28H35N5O3 and a molecular weight of 489.62 g/mol. Its IUPAC name is 1-cyclohexyl-4-[3-(2-methylbenzimidazol-1-yl)propanoyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one.

Molecular Properties

• Compound Name: 1-cyclohexyl-4-[3-(2-methylbenzimidazol-1-yl)propanoyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• PubChem CID: 45160101
• Molecular Formula: C28H35N5O3
• Molecular Weight: 489.62 g/mol
• Exact Mass: 489.27
• IUPAC Name: 1-cyclohexyl-4-[3-(2-methylbenzimidazol-1-yl)propanoyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• SMILES: Cc1nc2ccccc2n1CCC(=O)N1CC(=O)N(C2CCCCC2)CC(OCc2cccnc2)C1
• InChI: InChI=1S/C28H35N5O3/c1-21-30-25-11-5-6-12-26(25)32(21)15-13-27(34)31-17-24(36-20-22-8-7-14-29-16-22)18-33(28(35)19-31)23-9-3-2-4-10-23/h5-8,11-12,14,16,23-24H,2-4,9-10,13,15,17-20H2,1H3
• InChIKey: RJAQMPVQMZGSLX-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 80.56 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.62
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-4-[3-(2-methylbenzimidazol-1-yl)propanoyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one?

The IUPAC name of 1-cyclohexyl-4-[3-(2-methylbenzimidazol-1-yl)propanoyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one (CID 45160101) is 1-cyclohexyl-4-[3-(2-methylbenzimidazol-1-yl)propanoyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one.

What is the SMILES notation for 1-cyclohexyl-4-[3-(2-methylbenzimidazol-1-yl)propanoyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one?

The canonical SMILES for 1-cyclohexyl-4-[3-(2-methylbenzimidazol-1-yl)propanoyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one is Cc1nc2ccccc2n1CCC(=O)N1CC(=O)N(C2CCCCC2)CC(OCc2cccnc2)C1.

What is the InChIKey of 1-cyclohexyl-4-[3-(2-methylbenzimidazol-1-yl)propanoyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one?

The InChIKey is RJAQMPVQMZGSLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O3/c1-21-30-25-11-5-6-12-26(25)32(21)15-13-27(34)31-17-24(36-20-22-8-7-14-29-16-22)18-33(28(35)19-31)23-9-3-2-4-10-23/h5-8,11-12,14,16,23-24H,2-4,9-10,13,15,17-20H2,1H3.

What are the key properties of 1-cyclohexyl-4-[3-(2-methylbenzimidazol-1-yl)propanoyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one?

1-cyclohexyl-4-[3-(2-methylbenzimidazol-1-yl)propanoyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one has a molecular weight of 489.62 g/mol, XLogP of 3.72, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclohexyl-4-[3-(2-methylbenzimidazol-1-yl)propanoyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one is sourced from PubChem (CID 45160101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).