3-methyl-2-phenyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one

C18H16N2O — CID 10956768

IUPAC3-methyl-2-phenyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
SMILESCn1c(-c2ccccc2)c2c3c(cccc31)C(=O)NCC2
InChIInChI=1S/C18H16N2O/c1-20-15-9-5-8-14-16(15)13(10-11-19-18(14)21)17(20)12-6-3-2-4-7-12/h2-9H,10-11H2,1H3,(H,19,21)
InChIKeyWBUDVYBBJRDSFX-UHFFFAOYSA-N
MW276.34 g/mol
LogP3.13
Rot. Bonds1

About 3-methyl-2-phenyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one

3-methyl-2-phenyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one (PubChem CID 10956768) has the molecular formula C18H16N2O and a molecular weight of 276.34 g/mol. Its IUPAC name is 3-methyl-2-phenyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one.

Molecular Properties

Compound Name3-methyl-2-phenyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
PubChem CID10956768
Molecular FormulaC18H16N2O
Molecular Weight276.34 g/mol
Exact Mass276.13
IUPAC Name3-methyl-2-phenyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
SMILESCn1c(-c2ccccc2)c2c3c(cccc31)C(=O)NCC2
InChIInChI=1S/C18H16N2O/c1-20-15-9-5-8-14-16(15)13(10-11-19-18(14)21)17(20)12-6-3-2-4-7-12/h2-9H,10-11H2,1H3,(H,19,21)
InChIKeyWBUDVYBBJRDSFX-UHFFFAOYSA-N
XLogP3.13
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-phenyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one?
The IUPAC name of 3-methyl-2-phenyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one (CID 10956768) is 3-methyl-2-phenyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one.
What is the SMILES notation for 3-methyl-2-phenyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one?
The canonical SMILES for 3-methyl-2-phenyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one is Cn1c(-c2ccccc2)c2c3c(cccc31)C(=O)NCC2.
What is the InChIKey of 3-methyl-2-phenyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one?
The InChIKey is WBUDVYBBJRDSFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O/c1-20-15-9-5-8-14-16(15)13(10-11-19-18(14)21)17(20)12-6-3-2-4-7-12/h2-9H,10-11H2,1H3,(H,19,21).
What are the key properties of 3-methyl-2-phenyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one?
3-methyl-2-phenyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one has a molecular weight of 276.34 g/mol, XLogP of 3.13, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-phenyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one is sourced from PubChem (CID 10956768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).