6-chloro-2-phenyl-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-12-one

C17H13ClN2O — CID 21127696

IUPAC6-chloro-2-phenyl-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-12-one
SMILESO=C1CCNc2cc(Cl)cc3cc(-c4ccccc4)n1c23
InChIInChI=1S/C17H13ClN2O/c18-13-8-12-9-15(11-4-2-1-3-5-11)20-16(21)6-7-19-14(10-13)17(12)20/h1-5,8-10,19H,6-7H2
InChIKeyCHOUILXCXNLLPG-UHFFFAOYSA-N
MW296.76 g/mol
LogP4.42
Rot. Bonds1

About 6-chloro-2-phenyl-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-12-one

6-chloro-2-phenyl-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-12-one (PubChem CID 21127696) has the molecular formula C17H13ClN2O and a molecular weight of 296.76 g/mol. Its IUPAC name is 6-chloro-2-phenyl-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-12-one.

Molecular Properties

Compound Name6-chloro-2-phenyl-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-12-one
PubChem CID21127696
Molecular FormulaC17H13ClN2O
Molecular Weight296.76 g/mol
Exact Mass296.07
IUPAC Name6-chloro-2-phenyl-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-12-one
SMILESO=C1CCNc2cc(Cl)cc3cc(-c4ccccc4)n1c23
InChIInChI=1S/C17H13ClN2O/c18-13-8-12-9-15(11-4-2-1-3-5-11)20-16(21)6-7-19-14(10-13)17(12)20/h1-5,8-10,19H,6-7H2
InChIKeyCHOUILXCXNLLPG-UHFFFAOYSA-N
XLogP4.42
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.76
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-phenyl-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-12-one?
The IUPAC name of 6-chloro-2-phenyl-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-12-one (CID 21127696) is 6-chloro-2-phenyl-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-12-one.
What is the SMILES notation for 6-chloro-2-phenyl-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-12-one?
The canonical SMILES for 6-chloro-2-phenyl-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-12-one is O=C1CCNc2cc(Cl)cc3cc(-c4ccccc4)n1c23.
What is the InChIKey of 6-chloro-2-phenyl-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-12-one?
The InChIKey is CHOUILXCXNLLPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O/c18-13-8-12-9-15(11-4-2-1-3-5-11)20-16(21)6-7-19-14(10-13)17(12)20/h1-5,8-10,19H,6-7H2.
What are the key properties of 6-chloro-2-phenyl-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-12-one?
6-chloro-2-phenyl-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-12-one has a molecular weight of 296.76 g/mol, XLogP of 4.42, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-phenyl-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-12-one is sourced from PubChem (CID 21127696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).