1-(pyridin-4-ylmethyl)-1,4-diazocan-2-one

C12H17N3O — CID 117016152

IUPAC1-(pyridin-4-ylmethyl)-1,4-diazocan-2-one
SMILESO=C1CNCCCCN1Cc1ccncc1
InChIInChI=1S/C12H17N3O/c16-12-9-14-5-1-2-8-15(12)10-11-3-6-13-7-4-11/h3-4,6-7,14H,1-2,5,8-10H2
InChIKeyMWTMFWHIZSMGCL-UHFFFAOYSA-N
MW219.29 g/mol
LogP0.79
Rot. Bonds2

About 1-(pyridin-4-ylmethyl)-1,4-diazocan-2-one

1-(pyridin-4-ylmethyl)-1,4-diazocan-2-one (PubChem CID 117016152) has the molecular formula C12H17N3O and a molecular weight of 219.29 g/mol. Its IUPAC name is 1-(pyridin-4-ylmethyl)-1,4-diazocan-2-one.

Molecular Properties

Compound Name1-(pyridin-4-ylmethyl)-1,4-diazocan-2-one
PubChem CID117016152
Molecular FormulaC12H17N3O
Molecular Weight219.29 g/mol
Exact Mass219.14
IUPAC Name1-(pyridin-4-ylmethyl)-1,4-diazocan-2-one
SMILESO=C1CNCCCCN1Cc1ccncc1
InChIInChI=1S/C12H17N3O/c16-12-9-14-5-1-2-8-15(12)10-11-3-6-13-7-4-11/h3-4,6-7,14H,1-2,5,8-10H2
InChIKeyMWTMFWHIZSMGCL-UHFFFAOYSA-N
XLogP0.79
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[4-(hydroxymethyl)phenyl]methyl]-1,4-diazepan-2-one
CID 113365948
1-[(3,5-difluorophenyl)methyl]-1,4-diazepan-2-one
CID 105407900
1-[(3,5-dimethylphenyl)methyl]-1,4-diazepan-2-one
CID 65362060
4-[(2-oxo-1,4-diazepan-1-yl)methyl]benzamide
CID 65362067
1-[(3,4-difluorophenyl)methyl]-1,4-diazepan-2-one
CID 82930342
ethane;1-[(4-fluorophenyl)methyl]piperazin-2-one
CID 142142989
1-(quinolin-6-ylmethyl)-1,4-diazepan-2-one
CID 65362005
15,24-dibenzyl-8,15,24,31-tetrazatricyclo[31.2.2.23,6]nonatriaconta-1(35),3(39),4,6(38),33,36-hexaene-14,25-dione
CID 162657522
3-[(2-oxo-1,4-diazepan-1-yl)methyl]pyridine-2-carbonitrile
CID 65362283
1-[(4-bromo-2-chlorophenyl)methyl]-1,4-diazepan-2-one
CID 113471437
1-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-2-one
CID 65362122
1-[(2,5-dimethylphenyl)methyl]-1,4-diazepan-2-one
CID 65361855

Frequently Asked Questions

What is the IUPAC name of 1-(pyridin-4-ylmethyl)-1,4-diazocan-2-one?
The IUPAC name of 1-(pyridin-4-ylmethyl)-1,4-diazocan-2-one (CID 117016152) is 1-(pyridin-4-ylmethyl)-1,4-diazocan-2-one.
What is the SMILES notation for 1-(pyridin-4-ylmethyl)-1,4-diazocan-2-one?
The canonical SMILES for 1-(pyridin-4-ylmethyl)-1,4-diazocan-2-one is O=C1CNCCCCN1Cc1ccncc1.
What is the InChIKey of 1-(pyridin-4-ylmethyl)-1,4-diazocan-2-one?
The InChIKey is MWTMFWHIZSMGCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O/c16-12-9-14-5-1-2-8-15(12)10-11-3-6-13-7-4-11/h3-4,6-7,14H,1-2,5,8-10H2.
What are the key properties of 1-(pyridin-4-ylmethyl)-1,4-diazocan-2-one?
1-(pyridin-4-ylmethyl)-1,4-diazocan-2-one has a molecular weight of 219.29 g/mol, XLogP of 0.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(pyridin-4-ylmethyl)-1,4-diazocan-2-one is sourced from PubChem (CID 117016152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).