1-[2-(benzimidazol-1-yl)propanoyl]-1,4-diazepan-5-one

C15H18N4O2 — CID 62046817

IUPAC1-[2-(benzimidazol-1-yl)propanoyl]-1,4-diazepan-5-one
SMILESCC(C(=O)N1CCNC(=O)CC1)n1cnc2ccccc21
InChIInChI=1S/C15H18N4O2/c1-11(15(21)18-8-6-14(20)16-7-9-18)19-10-17-12-4-2-3-5-13(12)19/h2-5,10-11H,6-9H2,1H3,(H,16,20)
InChIKeyGUHQMAIKYBWIMN-UHFFFAOYSA-N
MW286.33 g/mol
LogP0.95
Rot. Bonds2

About 1-[2-(benzimidazol-1-yl)propanoyl]-1,4-diazepan-5-one

1-[2-(benzimidazol-1-yl)propanoyl]-1,4-diazepan-5-one (PubChem CID 62046817) has the molecular formula C15H18N4O2 and a molecular weight of 286.33 g/mol. Its IUPAC name is 1-[2-(benzimidazol-1-yl)propanoyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[2-(benzimidazol-1-yl)propanoyl]-1,4-diazepan-5-one
PubChem CID62046817
Molecular FormulaC15H18N4O2
Molecular Weight286.33 g/mol
Exact Mass286.14
IUPAC Name1-[2-(benzimidazol-1-yl)propanoyl]-1,4-diazepan-5-one
SMILESCC(C(=O)N1CCNC(=O)CC1)n1cnc2ccccc21
InChIInChI=1S/C15H18N4O2/c1-11(15(21)18-8-6-14(20)16-7-9-18)19-10-17-12-4-2-3-5-13(12)19/h2-5,10-11H,6-9H2,1H3,(H,16,20)
InChIKeyGUHQMAIKYBWIMN-UHFFFAOYSA-N
XLogP0.95
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(benzimidazol-1-yl)propanoyl]-1,4-diazepan-5-one?
The IUPAC name of 1-[2-(benzimidazol-1-yl)propanoyl]-1,4-diazepan-5-one (CID 62046817) is 1-[2-(benzimidazol-1-yl)propanoyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[2-(benzimidazol-1-yl)propanoyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[2-(benzimidazol-1-yl)propanoyl]-1,4-diazepan-5-one is CC(C(=O)N1CCNC(=O)CC1)n1cnc2ccccc21.
What is the InChIKey of 1-[2-(benzimidazol-1-yl)propanoyl]-1,4-diazepan-5-one?
The InChIKey is GUHQMAIKYBWIMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O2/c1-11(15(21)18-8-6-14(20)16-7-9-18)19-10-17-12-4-2-3-5-13(12)19/h2-5,10-11H,6-9H2,1H3,(H,16,20).
What are the key properties of 1-[2-(benzimidazol-1-yl)propanoyl]-1,4-diazepan-5-one?
1-[2-(benzimidazol-1-yl)propanoyl]-1,4-diazepan-5-one has a molecular weight of 286.33 g/mol, XLogP of 0.95, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(benzimidazol-1-yl)propanoyl]-1,4-diazepan-5-one is sourced from PubChem (CID 62046817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).