11-(2-phenylethyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one

C16H16N4O — CID 935179

IUPAC11-(2-phenylethyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one
SMILESO=c1c2c(nc3nc(CCc4ccccc4)[nH]n13)CCC2
InChIInChI=1S/C16H16N4O/c21-15-12-7-4-8-13(12)17-16-18-14(19-20(15)16)10-9-11-5-2-1-3-6-11/h1-3,5-6H,4,7-10H2,(H,17,18,19)
InChIKeyNAPWTBJCDBFJCY-UHFFFAOYSA-N
MW280.33 g/mol
LogP1.69
Rot. Bonds3

About 11-(2-phenylethyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one

11-(2-phenylethyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one (PubChem CID 935179) has the molecular formula C16H16N4O and a molecular weight of 280.33 g/mol. Its IUPAC name is 11-(2-phenylethyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one.

Molecular Properties

Compound Name11-(2-phenylethyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one
PubChem CID935179
Molecular FormulaC16H16N4O
Molecular Weight280.33 g/mol
Exact Mass280.13
IUPAC Name11-(2-phenylethyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one
SMILESO=c1c2c(nc3nc(CCc4ccccc4)[nH]n13)CCC2
InChIInChI=1S/C16H16N4O/c21-15-12-7-4-8-13(12)17-16-18-14(19-20(15)16)10-9-11-5-2-1-3-6-11/h1-3,5-6H,4,7-10H2,(H,17,18,19)
InChIKeyNAPWTBJCDBFJCY-UHFFFAOYSA-N
XLogP1.69
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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6-Benzyl-2,5-dimethyl-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
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CID 804700
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CID 24829329
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CID 666416
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CID 667039
2-methyl-3-phenyl-4,5,6,7-tetrahydro-8H-cyclopenta[d]pyrazolo[1,5-a]pyrimidin-8-one
CID 687427
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Frequently Asked Questions

What is the IUPAC name of 11-(2-phenylethyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one?
The IUPAC name of 11-(2-phenylethyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one (CID 935179) is 11-(2-phenylethyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one.
What is the SMILES notation for 11-(2-phenylethyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one?
The canonical SMILES for 11-(2-phenylethyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one is O=c1c2c(nc3nc(CCc4ccccc4)[nH]n13)CCC2.
What is the InChIKey of 11-(2-phenylethyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one?
The InChIKey is NAPWTBJCDBFJCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O/c21-15-12-7-4-8-13(12)17-16-18-14(19-20(15)16)10-9-11-5-2-1-3-6-11/h1-3,5-6H,4,7-10H2,(H,17,18,19).
What are the key properties of 11-(2-phenylethyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one?
11-(2-phenylethyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one has a molecular weight of 280.33 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(2-phenylethyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one is sourced from PubChem (CID 935179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).