1-methyl-4-(pyridin-4-ylmethyl)-1,4-diazepan-2-one

C12H17N3O — CID 117005343

IUPAC1-methyl-4-(pyridin-4-ylmethyl)-1,4-diazepan-2-one
SMILESCN1CCCN(Cc2ccncc2)CC1=O
InChIInChI=1S/C12H17N3O/c1-14-7-2-8-15(10-12(14)16)9-11-3-5-13-6-4-11/h3-6H,2,7-10H2,1H3
InChIKeyFHDODLOCZKOQLO-UHFFFAOYSA-N
MW219.29 g/mol
LogP0.75
Rot. Bonds2

About 1-methyl-4-(pyridin-4-ylmethyl)-1,4-diazepan-2-one

1-methyl-4-(pyridin-4-ylmethyl)-1,4-diazepan-2-one (PubChem CID 117005343) has the molecular formula C12H17N3O and a molecular weight of 219.29 g/mol. Its IUPAC name is 1-methyl-4-(pyridin-4-ylmethyl)-1,4-diazepan-2-one.

Molecular Properties

Compound Name1-methyl-4-(pyridin-4-ylmethyl)-1,4-diazepan-2-one
PubChem CID117005343
Molecular FormulaC12H17N3O
Molecular Weight219.29 g/mol
Exact Mass219.14
IUPAC Name1-methyl-4-(pyridin-4-ylmethyl)-1,4-diazepan-2-one
SMILESCN1CCCN(Cc2ccncc2)CC1=O
InChIInChI=1S/C12H17N3O/c1-14-7-2-8-15(10-12(14)16)9-11-3-5-13-6-4-11/h3-6H,2,7-10H2,1H3
InChIKeyFHDODLOCZKOQLO-UHFFFAOYSA-N
XLogP0.75
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzonitrile
CID 102848202
4-[(2-hydrazinyl-4-pyridinyl)methyl]-1-methyl-1,4-diazepan-2-one
CID 102892713
1-ethyl-4-(pyridin-4-ylmethyl)piperazin-2-one
CID 117013569
4-[(4-iodophenyl)methyl]-1-methylpiperazin-2-one
CID 65490515
2-fluoro-4-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzoic acid
CID 106699434
4-[[2-(ethylamino)-3-pyridinyl]methyl]-1-methyl-1,4-diazepan-2-one
CID 102892610
1-(pyridin-4-ylmethyl)-4-[[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]methyl]piperazine
CID 132515507
1-(pyridin-4-ylmethyl)piperidin-4-one
CID 10997815
2-methoxy-4-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzonitrile
CID 106788353
2-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]acetic acid
CID 62823811
2-methoxy-5-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzenecarbothioamide
CID 102889140
4-[(3-bromo-2,6-difluorophenyl)methyl]-1-methyl-1,4-diazepan-2-one
CID 106269267

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(pyridin-4-ylmethyl)-1,4-diazepan-2-one?
The IUPAC name of 1-methyl-4-(pyridin-4-ylmethyl)-1,4-diazepan-2-one (CID 117005343) is 1-methyl-4-(pyridin-4-ylmethyl)-1,4-diazepan-2-one.
What is the SMILES notation for 1-methyl-4-(pyridin-4-ylmethyl)-1,4-diazepan-2-one?
The canonical SMILES for 1-methyl-4-(pyridin-4-ylmethyl)-1,4-diazepan-2-one is CN1CCCN(Cc2ccncc2)CC1=O.
What is the InChIKey of 1-methyl-4-(pyridin-4-ylmethyl)-1,4-diazepan-2-one?
The InChIKey is FHDODLOCZKOQLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O/c1-14-7-2-8-15(10-12(14)16)9-11-3-5-13-6-4-11/h3-6H,2,7-10H2,1H3.
What are the key properties of 1-methyl-4-(pyridin-4-ylmethyl)-1,4-diazepan-2-one?
1-methyl-4-(pyridin-4-ylmethyl)-1,4-diazepan-2-one has a molecular weight of 219.29 g/mol, XLogP of 0.75, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(pyridin-4-ylmethyl)-1,4-diazepan-2-one is sourced from PubChem (CID 117005343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).