1-(2-methyl-3-phenylprop-2-enyl)-4-(pyridin-3-ylmethyl)-1,4-diazepan-5-one

C21H25N3O — CID 74454046

IUPAC1-(2-methyl-3-phenylprop-2-enyl)-4-(pyridin-3-ylmethyl)-1,4-diazepan-5-one
SMILESCC(=Cc1ccccc1)CN1CCC(=O)N(Cc2cccnc2)CC1
InChIInChI=1S/C21H25N3O/c1-18(14-19-6-3-2-4-7-19)16-23-11-9-21(25)24(13-12-23)17-20-8-5-10-22-15-20/h2-8,10,14-15H,9,11-13,16-17H2,1H3
InChIKeyLADKETVLMMDBRO-UHFFFAOYSA-N
MW335.45 g/mol
LogP3.22
Rot. Bonds5

About 1-(2-methyl-3-phenylprop-2-enyl)-4-(pyridin-3-ylmethyl)-1,4-diazepan-5-one

1-(2-methyl-3-phenylprop-2-enyl)-4-(pyridin-3-ylmethyl)-1,4-diazepan-5-one (PubChem CID 74454046) has the molecular formula C21H25N3O and a molecular weight of 335.45 g/mol. Its IUPAC name is 1-(2-methyl-3-phenylprop-2-enyl)-4-(pyridin-3-ylmethyl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-(2-methyl-3-phenylprop-2-enyl)-4-(pyridin-3-ylmethyl)-1,4-diazepan-5-one
PubChem CID74454046
Molecular FormulaC21H25N3O
Molecular Weight335.45 g/mol
Exact Mass335.20
IUPAC Name1-(2-methyl-3-phenylprop-2-enyl)-4-(pyridin-3-ylmethyl)-1,4-diazepan-5-one
SMILESCC(=Cc1ccccc1)CN1CCC(=O)N(Cc2cccnc2)CC1
InChIInChI=1S/C21H25N3O/c1-18(14-19-6-3-2-4-7-19)16-23-11-9-21(25)24(13-12-23)17-20-8-5-10-22-15-20/h2-8,10,14-15H,9,11-13,16-17H2,1H3
InChIKeyLADKETVLMMDBRO-UHFFFAOYSA-N
XLogP3.22
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-3-phenylprop-2-enyl)-4-(pyridin-3-ylmethyl)-1,4-diazepan-5-one?
The IUPAC name of 1-(2-methyl-3-phenylprop-2-enyl)-4-(pyridin-3-ylmethyl)-1,4-diazepan-5-one (CID 74454046) is 1-(2-methyl-3-phenylprop-2-enyl)-4-(pyridin-3-ylmethyl)-1,4-diazepan-5-one.
What is the SMILES notation for 1-(2-methyl-3-phenylprop-2-enyl)-4-(pyridin-3-ylmethyl)-1,4-diazepan-5-one?
The canonical SMILES for 1-(2-methyl-3-phenylprop-2-enyl)-4-(pyridin-3-ylmethyl)-1,4-diazepan-5-one is CC(=Cc1ccccc1)CN1CCC(=O)N(Cc2cccnc2)CC1.
What is the InChIKey of 1-(2-methyl-3-phenylprop-2-enyl)-4-(pyridin-3-ylmethyl)-1,4-diazepan-5-one?
The InChIKey is LADKETVLMMDBRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O/c1-18(14-19-6-3-2-4-7-19)16-23-11-9-21(25)24(13-12-23)17-20-8-5-10-22-15-20/h2-8,10,14-15H,9,11-13,16-17H2,1H3.
What are the key properties of 1-(2-methyl-3-phenylprop-2-enyl)-4-(pyridin-3-ylmethyl)-1,4-diazepan-5-one?
1-(2-methyl-3-phenylprop-2-enyl)-4-(pyridin-3-ylmethyl)-1,4-diazepan-5-one has a molecular weight of 335.45 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-3-phenylprop-2-enyl)-4-(pyridin-3-ylmethyl)-1,4-diazepan-5-one is sourced from PubChem (CID 74454046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).