11-(furan-2-yl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one

C13H11N3O2 — CID 819067

IUPAC11-(furan-2-yl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one
SMILESO=c1c2c(nc3cc(-c4ccco4)[nH]n13)CCC2
InChIInChI=1S/C13H11N3O2/c17-13-8-3-1-4-9(8)14-12-7-10(15-16(12)13)11-5-2-6-18-11/h2,5-7,15H,1,3-4H2
InChIKeyNSMXFXAIYBTJKW-UHFFFAOYSA-N
MW241.25 g/mol
LogP1.77
Rot. Bonds1

About 11-(furan-2-yl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one

11-(furan-2-yl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one (PubChem CID 819067) has the molecular formula C13H11N3O2 and a molecular weight of 241.25 g/mol. Its IUPAC name is 11-(furan-2-yl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one.

Molecular Properties

Compound Name11-(furan-2-yl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one
PubChem CID819067
Molecular FormulaC13H11N3O2
Molecular Weight241.25 g/mol
Exact Mass241.09
IUPAC Name11-(furan-2-yl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one
SMILESO=c1c2c(nc3cc(-c4ccco4)[nH]n13)CCC2
InChIInChI=1S/C13H11N3O2/c17-13-8-3-1-4-9(8)14-12-7-10(15-16(12)13)11-5-2-6-18-11/h2,5-7,15H,1,3-4H2
InChIKeyNSMXFXAIYBTJKW-UHFFFAOYSA-N
XLogP1.77
TPSA63.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 11-(furan-2-yl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one with MolForge

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Related Compounds

6-benzyl-2-(2-furyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrrolo[3,4-d]pyrimidine-5,8-dione
CID 2813284
2-(2-furyl)-5-phenyl[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one
CID 1266395
6-cyclohexyl-5-(2-furyl)-7-oxo-4H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 15958252
5-(furan-2-yl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 90454792
6-Butyl-2-(2-furyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-7-one
CID 2818843
2-(2-Furyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7(4H)-one
CID 342597
2-[2-(2-furanyl)-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetic acid methyl ester
CID 934559
6-butyl-2-(2-furyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrrolo[3,4-d]pyrimidine-5,8-dione
CID 2813283
6-cyclohexyl-2-(2-furyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrrolo[3,4-d]pyrimidine-5,8-dione
CID 2813286
2-(2-Furyl)-5-(methoxymethyl)-4,7-dihydropyrazolo[1,5-a]pyrimidin-7-one
CID 2819064
2-Furan-2-yl-5-methyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 707969
2-(2-furyl)-5-propyl[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one
CID 1265958

Frequently Asked Questions

What is the IUPAC name of 11-(furan-2-yl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one?
The IUPAC name of 11-(furan-2-yl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one (CID 819067) is 11-(furan-2-yl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one.
What is the SMILES notation for 11-(furan-2-yl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one?
The canonical SMILES for 11-(furan-2-yl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one is O=c1c2c(nc3cc(-c4ccco4)[nH]n13)CCC2.
What is the InChIKey of 11-(furan-2-yl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one?
The InChIKey is NSMXFXAIYBTJKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O2/c17-13-8-3-1-4-9(8)14-12-7-10(15-16(12)13)11-5-2-6-18-11/h2,5-7,15H,1,3-4H2.
What are the key properties of 11-(furan-2-yl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one?
11-(furan-2-yl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one has a molecular weight of 241.25 g/mol, XLogP of 1.77, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(furan-2-yl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one is sourced from PubChem (CID 819067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).