8-[(4-methylphenyl)methyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-7-one

C18H19N3O — CID 2768404

IUPAC8-[(4-methylphenyl)methyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-7-one
SMILESCc1ccc(CN2C(=O)C3CCCN3c3ncccc32)cc1
InChIInChI=1S/C18H19N3O/c1-13-6-8-14(9-7-13)12-21-15-4-2-10-19-17(15)20-11-3-5-16(20)18(21)22/h2,4,6-10,16H,3,5,11-12H2,1H3
InChIKeyFUDMXSDRHFZJQX-UHFFFAOYSA-N
MW293.37 g/mol
LogP2.91
Rot. Bonds2

About 8-[(4-methylphenyl)methyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-7-one

8-[(4-methylphenyl)methyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-7-one (PubChem CID 2768404) has the molecular formula C18H19N3O and a molecular weight of 293.37 g/mol. Its IUPAC name is 8-[(4-methylphenyl)methyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-7-one.

Molecular Properties

Compound Name8-[(4-methylphenyl)methyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-7-one
PubChem CID2768404
Molecular FormulaC18H19N3O
Molecular Weight293.37 g/mol
Exact Mass293.15
IUPAC Name8-[(4-methylphenyl)methyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-7-one
SMILESCc1ccc(CN2C(=O)C3CCCN3c3ncccc32)cc1
InChIInChI=1S/C18H19N3O/c1-13-6-8-14(9-7-13)12-21-15-4-2-10-19-17(15)20-11-3-5-16(20)18(21)22/h2,4,6-10,16H,3,5,11-12H2,1H3
InChIKeyFUDMXSDRHFZJQX-UHFFFAOYSA-N
XLogP2.91
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-[(4-methylphenyl)methyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-7-one?
The IUPAC name of 8-[(4-methylphenyl)methyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-7-one (CID 2768404) is 8-[(4-methylphenyl)methyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-7-one.
What is the SMILES notation for 8-[(4-methylphenyl)methyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-7-one?
The canonical SMILES for 8-[(4-methylphenyl)methyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-7-one is Cc1ccc(CN2C(=O)C3CCCN3c3ncccc32)cc1.
What is the InChIKey of 8-[(4-methylphenyl)methyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-7-one?
The InChIKey is FUDMXSDRHFZJQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O/c1-13-6-8-14(9-7-13)12-21-15-4-2-10-19-17(15)20-11-3-5-16(20)18(21)22/h2,4,6-10,16H,3,5,11-12H2,1H3.
What are the key properties of 8-[(4-methylphenyl)methyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-7-one?
8-[(4-methylphenyl)methyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-7-one has a molecular weight of 293.37 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4-methylphenyl)methyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-7-one is sourced from PubChem (CID 2768404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).