3-methyl-5-phenyl-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3-trien-8-one

C16H15N3O — CID 135875700

IUPAC3-methyl-5-phenyl-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3-trien-8-one
SMILESCc1nn(-c2ccccc2)c2[nH]c(=O)c3c(c12)CCC3
InChIInChI=1S/C16H15N3O/c1-10-14-12-8-5-9-13(12)16(20)17-15(14)19(18-10)11-6-3-2-4-7-11/h2-4,6-7H,5,8-9H2,1H3,(H,17,20)
InChIKeyOFCHNKYGEUCALL-UHFFFAOYSA-N
MW265.32 g/mol
LogP2.51
Rot. Bonds1

About 3-methyl-5-phenyl-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3-trien-8-one

3-methyl-5-phenyl-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3-trien-8-one (PubChem CID 135875700) has the molecular formula C16H15N3O and a molecular weight of 265.32 g/mol. Its IUPAC name is 3-methyl-5-phenyl-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3-trien-8-one.

Molecular Properties

Compound Name3-methyl-5-phenyl-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3-trien-8-one
PubChem CID135875700
Molecular FormulaC16H15N3O
Molecular Weight265.32 g/mol
Exact Mass265.12
IUPAC Name3-methyl-5-phenyl-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3-trien-8-one
SMILESCc1nn(-c2ccccc2)c2[nH]c(=O)c3c(c12)CCC3
InChIInChI=1S/C16H15N3O/c1-10-14-12-8-5-9-13(12)16(20)17-15(14)19(18-10)11-6-3-2-4-7-11/h2-4,6-7H,5,8-9H2,1H3,(H,17,20)
InChIKeyOFCHNKYGEUCALL-UHFFFAOYSA-N
XLogP2.51
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.32
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-phenyl-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3-trien-8-one?
The IUPAC name of 3-methyl-5-phenyl-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3-trien-8-one (CID 135875700) is 3-methyl-5-phenyl-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3-trien-8-one.
What is the SMILES notation for 3-methyl-5-phenyl-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3-trien-8-one?
The canonical SMILES for 3-methyl-5-phenyl-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3-trien-8-one is Cc1nn(-c2ccccc2)c2[nH]c(=O)c3c(c12)CCC3.
What is the InChIKey of 3-methyl-5-phenyl-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3-trien-8-one?
The InChIKey is OFCHNKYGEUCALL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O/c1-10-14-12-8-5-9-13(12)16(20)17-15(14)19(18-10)11-6-3-2-4-7-11/h2-4,6-7H,5,8-9H2,1H3,(H,17,20).
What are the key properties of 3-methyl-5-phenyl-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3-trien-8-one?
3-methyl-5-phenyl-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3-trien-8-one has a molecular weight of 265.32 g/mol, XLogP of 2.51, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-phenyl-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3-trien-8-one is sourced from PubChem (CID 135875700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).