4-benzyl-1-(5-methyl-2-pyridinyl)-1,4-diazepan-5-one

C18H21N3O — CID 91370929

IUPAC4-benzyl-1-(5-methyl-2-pyridinyl)-1,4-diazepan-5-one
SMILESCc1ccc(N2CCC(=O)N(Cc3ccccc3)CC2)nc1
InChIInChI=1S/C18H21N3O/c1-15-7-8-17(19-13-15)20-10-9-18(22)21(12-11-20)14-16-5-3-2-4-6-16/h2-8,13H,9-12,14H2,1H3
InChIKeyBLBONPHKZHCFOL-UHFFFAOYSA-N
MW295.39 g/mol
LogP2.63
Rot. Bonds3

About 4-benzyl-1-(5-methyl-2-pyridinyl)-1,4-diazepan-5-one

4-benzyl-1-(5-methyl-2-pyridinyl)-1,4-diazepan-5-one (PubChem CID 91370929) has the molecular formula C18H21N3O and a molecular weight of 295.39 g/mol. Its IUPAC name is 4-benzyl-1-(5-methyl-2-pyridinyl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-benzyl-1-(5-methyl-2-pyridinyl)-1,4-diazepan-5-one
PubChem CID91370929
Molecular FormulaC18H21N3O
Molecular Weight295.39 g/mol
Exact Mass295.17
IUPAC Name4-benzyl-1-(5-methyl-2-pyridinyl)-1,4-diazepan-5-one
SMILESCc1ccc(N2CCC(=O)N(Cc3ccccc3)CC2)nc1
InChIInChI=1S/C18H21N3O/c1-15-7-8-17(19-13-15)20-10-9-18(22)21(12-11-20)14-16-5-3-2-4-6-16/h2-8,13H,9-12,14H2,1H3
InChIKeyBLBONPHKZHCFOL-UHFFFAOYSA-N
XLogP2.63
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-1-(5-methyl-2-pyridinyl)-1,4-diazepan-5-one?
The IUPAC name of 4-benzyl-1-(5-methyl-2-pyridinyl)-1,4-diazepan-5-one (CID 91370929) is 4-benzyl-1-(5-methyl-2-pyridinyl)-1,4-diazepan-5-one.
What is the SMILES notation for 4-benzyl-1-(5-methyl-2-pyridinyl)-1,4-diazepan-5-one?
The canonical SMILES for 4-benzyl-1-(5-methyl-2-pyridinyl)-1,4-diazepan-5-one is Cc1ccc(N2CCC(=O)N(Cc3ccccc3)CC2)nc1.
What is the InChIKey of 4-benzyl-1-(5-methyl-2-pyridinyl)-1,4-diazepan-5-one?
The InChIKey is BLBONPHKZHCFOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O/c1-15-7-8-17(19-13-15)20-10-9-18(22)21(12-11-20)14-16-5-3-2-4-6-16/h2-8,13H,9-12,14H2,1H3.
What are the key properties of 4-benzyl-1-(5-methyl-2-pyridinyl)-1,4-diazepan-5-one?
4-benzyl-1-(5-methyl-2-pyridinyl)-1,4-diazepan-5-one has a molecular weight of 295.39 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-1-(5-methyl-2-pyridinyl)-1,4-diazepan-5-one is sourced from PubChem (CID 91370929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).