11-(cyclohexylmethyl)-1,4,5,7,8,11-hexazatricyclo[7.4.0.03,7]trideca-3,5,8-trien-2-one

C14H20N6O — CID 118966790

IUPAC11-(cyclohexylmethyl)-1,4,5,7,8,11-hexazatricyclo[7.4.0.03,7]trideca-3,5,8-trien-2-one
SMILESO=c1c2nncn2nc2n1CCN(CC1CCCCC1)C2
InChIInChI=1S/C14H20N6O/c21-14-13-16-15-10-20(13)17-12-9-18(6-7-19(12)14)8-11-4-2-1-3-5-11/h10-11H,1-9H2
InChIKeyXBSGETXSCDNROG-UHFFFAOYSA-N
MW288.35 g/mol
LogP0.68
Rot. Bonds2

About 11-(cyclohexylmethyl)-1,4,5,7,8,11-hexazatricyclo[7.4.0.03,7]trideca-3,5,8-trien-2-one

11-(cyclohexylmethyl)-1,4,5,7,8,11-hexazatricyclo[7.4.0.03,7]trideca-3,5,8-trien-2-one (PubChem CID 118966790) has the molecular formula C14H20N6O and a molecular weight of 288.35 g/mol. Its IUPAC name is 11-(cyclohexylmethyl)-1,4,5,7,8,11-hexazatricyclo[7.4.0.03,7]trideca-3,5,8-trien-2-one.

Molecular Properties

Compound Name11-(cyclohexylmethyl)-1,4,5,7,8,11-hexazatricyclo[7.4.0.03,7]trideca-3,5,8-trien-2-one
PubChem CID118966790
Molecular FormulaC14H20N6O
Molecular Weight288.35 g/mol
Exact Mass288.17
IUPAC Name11-(cyclohexylmethyl)-1,4,5,7,8,11-hexazatricyclo[7.4.0.03,7]trideca-3,5,8-trien-2-one
SMILESO=c1c2nncn2nc2n1CCN(CC1CCCCC1)C2
InChIInChI=1S/C14H20N6O/c21-14-13-16-15-10-20(13)17-12-9-18(6-7-19(12)14)8-11-4-2-1-3-5-11/h10-11H,1-9H2
InChIKeyXBSGETXSCDNROG-UHFFFAOYSA-N
XLogP0.68
TPSA68.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 11-(cyclohexylmethyl)-1,4,5,7,8,11-hexazatricyclo[7.4.0.03,7]trideca-3,5,8-trien-2-one with MolForge

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Related Compounds

1-[4-[[2-(2-Fluoroethyl)-1,2,4-triazol-3-yl]methyl]-1,4-diazaspiro[5.5]undecan-1-yl]ethanone
CID 121536626
[4-(Cyclohexylmethyl)piperidin-1-yl]-(2-methyl-1,2,4-triazol-3-yl)methanone
CID 138021054
2-(3-cyano-1,2,4-triazol-1-yl)-N-methyl-N-(4-methylcyclohexyl)acetamide
CID 25962054
1,4,5,7,8-Pentazatricyclo[7.4.0.03,7]trideca-3,5,8-trien-2-one
CID 130467015
1-(Cyclohexylmethyl)-1,2,4-triazole-3-carboxamide
CID 145225078
4-[2-(3,5-Dimethylpiperidin-1-yl)-2-oxoethyl]-1,2,4-triazole-3-carbonitrile
CID 16374923
1-[2-(3,5-Dimethylpiperidin-1-yl)-2-oxoethyl]-1,2,4-triazole-3-carbonitrile
CID 17487988
1-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile
CID 25578616
1-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile
CID 25578623
1-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile
CID 25578633
1-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile
CID 29868045
1-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile
CID 29868049

Frequently Asked Questions

What is the IUPAC name of 11-(cyclohexylmethyl)-1,4,5,7,8,11-hexazatricyclo[7.4.0.03,7]trideca-3,5,8-trien-2-one?
The IUPAC name of 11-(cyclohexylmethyl)-1,4,5,7,8,11-hexazatricyclo[7.4.0.03,7]trideca-3,5,8-trien-2-one (CID 118966790) is 11-(cyclohexylmethyl)-1,4,5,7,8,11-hexazatricyclo[7.4.0.03,7]trideca-3,5,8-trien-2-one.
What is the SMILES notation for 11-(cyclohexylmethyl)-1,4,5,7,8,11-hexazatricyclo[7.4.0.03,7]trideca-3,5,8-trien-2-one?
The canonical SMILES for 11-(cyclohexylmethyl)-1,4,5,7,8,11-hexazatricyclo[7.4.0.03,7]trideca-3,5,8-trien-2-one is O=c1c2nncn2nc2n1CCN(CC1CCCCC1)C2.
What is the InChIKey of 11-(cyclohexylmethyl)-1,4,5,7,8,11-hexazatricyclo[7.4.0.03,7]trideca-3,5,8-trien-2-one?
The InChIKey is XBSGETXSCDNROG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N6O/c21-14-13-16-15-10-20(13)17-12-9-18(6-7-19(12)14)8-11-4-2-1-3-5-11/h10-11H,1-9H2.
What are the key properties of 11-(cyclohexylmethyl)-1,4,5,7,8,11-hexazatricyclo[7.4.0.03,7]trideca-3,5,8-trien-2-one?
11-(cyclohexylmethyl)-1,4,5,7,8,11-hexazatricyclo[7.4.0.03,7]trideca-3,5,8-trien-2-one has a molecular weight of 288.35 g/mol, XLogP of 0.68, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(cyclohexylmethyl)-1,4,5,7,8,11-hexazatricyclo[7.4.0.03,7]trideca-3,5,8-trien-2-one is sourced from PubChem (CID 118966790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).