14-(4-methoxy-3-methylphenyl)-4-methyl-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one

C20H21N3O2 — CID 50970285

IUPAC14-(4-methoxy-3-methylphenyl)-4-methyl-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one
SMILESCOc1ccc(C2CC(=O)NCc3nc4ccc(C)cn4c32)cc1C
InChIInChI=1S/C20H21N3O2/c1-12-4-7-18-22-16-10-21-19(24)9-15(20(16)23(18)11-12)14-5-6-17(25-3)13(2)8-14/h4-8,11,15H,9-10H2,1-3H3,(H,21,24)
InChIKeyLEQUNQAAHYEPIU-UHFFFAOYSA-N
MW335.41 g/mol
LogP3.11
Rot. Bonds2

About 14-(4-methoxy-3-methylphenyl)-4-methyl-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one

14-(4-methoxy-3-methylphenyl)-4-methyl-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one (PubChem CID 50970285) has the molecular formula C20H21N3O2 and a molecular weight of 335.41 g/mol. Its IUPAC name is 14-(4-methoxy-3-methylphenyl)-4-methyl-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one.

Molecular Properties

Compound Name14-(4-methoxy-3-methylphenyl)-4-methyl-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one
PubChem CID50970285
Molecular FormulaC20H21N3O2
Molecular Weight335.41 g/mol
Exact Mass335.16
IUPAC Name14-(4-methoxy-3-methylphenyl)-4-methyl-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one
SMILESCOc1ccc(C2CC(=O)NCc3nc4ccc(C)cn4c32)cc1C
InChIInChI=1S/C20H21N3O2/c1-12-4-7-18-22-16-10-21-19(24)9-15(20(16)23(18)11-12)14-5-6-17(25-3)13(2)8-14/h4-8,11,15H,9-10H2,1-3H3,(H,21,24)
InChIKeyLEQUNQAAHYEPIU-UHFFFAOYSA-N
XLogP3.11
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 14-(4-methoxy-3-methylphenyl)-4-methyl-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one?
The IUPAC name of 14-(4-methoxy-3-methylphenyl)-4-methyl-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one (CID 50970285) is 14-(4-methoxy-3-methylphenyl)-4-methyl-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one.
What is the SMILES notation for 14-(4-methoxy-3-methylphenyl)-4-methyl-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one?
The canonical SMILES for 14-(4-methoxy-3-methylphenyl)-4-methyl-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one is COc1ccc(C2CC(=O)NCc3nc4ccc(C)cn4c32)cc1C.
What is the InChIKey of 14-(4-methoxy-3-methylphenyl)-4-methyl-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one?
The InChIKey is LEQUNQAAHYEPIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2/c1-12-4-7-18-22-16-10-21-19(24)9-15(20(16)23(18)11-12)14-5-6-17(25-3)13(2)8-14/h4-8,11,15H,9-10H2,1-3H3,(H,21,24).
What are the key properties of 14-(4-methoxy-3-methylphenyl)-4-methyl-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one?
14-(4-methoxy-3-methylphenyl)-4-methyl-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one has a molecular weight of 335.41 g/mol, XLogP of 3.11, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(4-methoxy-3-methylphenyl)-4-methyl-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one is sourced from PubChem (CID 50970285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).