9-benzyl-3,11-diazatricyclo[6.5.1.04,14]tetradeca-1,4,6,8(14)-tetraen-10-one

C19H18N2O — CID 178135951

IUPAC9-benzyl-3,11-diazatricyclo[6.5.1.04,14]tetradeca-1,4,6,8(14)-tetraen-10-one
SMILESO=C1NCCc2c[nH]c3cccc(c23)C1Cc1ccccc1
InChIInChI=1S/C19H18N2O/c22-19-16(11-13-5-2-1-3-6-13)15-7-4-8-17-18(15)14(12-21-17)9-10-20-19/h1-8,12,16,21H,9-11H2,(H,20,22)
InChIKeyXRGGOCXKZONACF-UHFFFAOYSA-N
MW290.37 g/mol
LogP3.17
Rot. Bonds2

About 9-benzyl-3,11-diazatricyclo[6.5.1.04,14]tetradeca-1,4,6,8(14)-tetraen-10-one

9-benzyl-3,11-diazatricyclo[6.5.1.04,14]tetradeca-1,4,6,8(14)-tetraen-10-one (PubChem CID 178135951) has the molecular formula C19H18N2O and a molecular weight of 290.37 g/mol. Its IUPAC name is 9-benzyl-3,11-diazatricyclo[6.5.1.04,14]tetradeca-1,4,6,8(14)-tetraen-10-one.

Molecular Properties

Compound Name9-benzyl-3,11-diazatricyclo[6.5.1.04,14]tetradeca-1,4,6,8(14)-tetraen-10-one
PubChem CID178135951
Molecular FormulaC19H18N2O
Molecular Weight290.37 g/mol
Exact Mass290.14
IUPAC Name9-benzyl-3,11-diazatricyclo[6.5.1.04,14]tetradeca-1,4,6,8(14)-tetraen-10-one
SMILESO=C1NCCc2c[nH]c3cccc(c23)C1Cc1ccccc1
InChIInChI=1S/C19H18N2O/c22-19-16(11-13-5-2-1-3-6-13)15-7-4-8-17-18(15)14(12-21-17)9-10-20-19/h1-8,12,16,21H,9-11H2,(H,20,22)
InChIKeyXRGGOCXKZONACF-UHFFFAOYSA-N
XLogP3.17
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 9-benzyl-3,11-diazatricyclo[6.5.1.04,14]tetradeca-1,4,6,8(14)-tetraen-10-one?
The IUPAC name of 9-benzyl-3,11-diazatricyclo[6.5.1.04,14]tetradeca-1,4,6,8(14)-tetraen-10-one (CID 178135951) is 9-benzyl-3,11-diazatricyclo[6.5.1.04,14]tetradeca-1,4,6,8(14)-tetraen-10-one.
What is the SMILES notation for 9-benzyl-3,11-diazatricyclo[6.5.1.04,14]tetradeca-1,4,6,8(14)-tetraen-10-one?
The canonical SMILES for 9-benzyl-3,11-diazatricyclo[6.5.1.04,14]tetradeca-1,4,6,8(14)-tetraen-10-one is O=C1NCCc2c[nH]c3cccc(c23)C1Cc1ccccc1.
What is the InChIKey of 9-benzyl-3,11-diazatricyclo[6.5.1.04,14]tetradeca-1,4,6,8(14)-tetraen-10-one?
The InChIKey is XRGGOCXKZONACF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O/c22-19-16(11-13-5-2-1-3-6-13)15-7-4-8-17-18(15)14(12-21-17)9-10-20-19/h1-8,12,16,21H,9-11H2,(H,20,22).
What are the key properties of 9-benzyl-3,11-diazatricyclo[6.5.1.04,14]tetradeca-1,4,6,8(14)-tetraen-10-one?
9-benzyl-3,11-diazatricyclo[6.5.1.04,14]tetradeca-1,4,6,8(14)-tetraen-10-one has a molecular weight of 290.37 g/mol, XLogP of 3.17, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-3,11-diazatricyclo[6.5.1.04,14]tetradeca-1,4,6,8(14)-tetraen-10-one is sourced from PubChem (CID 178135951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).