5-[(4-methoxyphenyl)methyl]-2,4,7,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-3-one

C16H14N4O2 — CID 121471746

IUPAC5-[(4-methoxyphenyl)methyl]-2,4,7,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-3-one
SMILESCOc1ccc(CC2NC(=O)n3c2nc2ccncc23)cc1
InChIInChI=1S/C16H14N4O2/c1-22-11-4-2-10(3-5-11)8-13-15-18-12-6-7-17-9-14(12)20(15)16(21)19-13/h2-7,9,13H,8H2,1H3,(H,19,21)
InChIKeyPRKNYGIDTPTAMS-UHFFFAOYSA-N
MW294.31 g/mol
LogP2.30
Rot. Bonds3

About 5-[(4-methoxyphenyl)methyl]-2,4,7,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-3-one

5-[(4-methoxyphenyl)methyl]-2,4,7,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-3-one (PubChem CID 121471746) has the molecular formula C16H14N4O2 and a molecular weight of 294.31 g/mol. Its IUPAC name is 5-[(4-methoxyphenyl)methyl]-2,4,7,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-3-one.

Molecular Properties

Compound Name5-[(4-methoxyphenyl)methyl]-2,4,7,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-3-one
PubChem CID121471746
Molecular FormulaC16H14N4O2
Molecular Weight294.31 g/mol
Exact Mass294.11
IUPAC Name5-[(4-methoxyphenyl)methyl]-2,4,7,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-3-one
SMILESCOc1ccc(CC2NC(=O)n3c2nc2ccncc23)cc1
InChIInChI=1S/C16H14N4O2/c1-22-11-4-2-10(3-5-11)8-13-15-18-12-6-7-17-9-14(12)20(15)16(21)19-13/h2-7,9,13H,8H2,1H3,(H,19,21)
InChIKeyPRKNYGIDTPTAMS-UHFFFAOYSA-N
XLogP2.30
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-methoxyphenyl)methyl]-2,4,7,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-3-one?
The IUPAC name of 5-[(4-methoxyphenyl)methyl]-2,4,7,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-3-one (CID 121471746) is 5-[(4-methoxyphenyl)methyl]-2,4,7,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-3-one.
What is the SMILES notation for 5-[(4-methoxyphenyl)methyl]-2,4,7,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-3-one?
The canonical SMILES for 5-[(4-methoxyphenyl)methyl]-2,4,7,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-3-one is COc1ccc(CC2NC(=O)n3c2nc2ccncc23)cc1.
What is the InChIKey of 5-[(4-methoxyphenyl)methyl]-2,4,7,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-3-one?
The InChIKey is PRKNYGIDTPTAMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O2/c1-22-11-4-2-10(3-5-11)8-13-15-18-12-6-7-17-9-14(12)20(15)16(21)19-13/h2-7,9,13H,8H2,1H3,(H,19,21).
What are the key properties of 5-[(4-methoxyphenyl)methyl]-2,4,7,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-3-one?
5-[(4-methoxyphenyl)methyl]-2,4,7,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-3-one has a molecular weight of 294.31 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methoxyphenyl)methyl]-2,4,7,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-3-one is sourced from PubChem (CID 121471746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).