(1R,9S)-5-(4-chlorophenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C17H17ClN2O — CID 11885176

IUPAC(1R,9S)-5-(4-chlorophenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=c1c(-c2ccc(Cl)cc2)ccc2n1C[C@@H]1CNC[C@H]2C1
InChIInChI=1S/C17H17ClN2O/c18-14-3-1-12(2-4-14)15-5-6-16-13-7-11(8-19-9-13)10-20(16)17(15)21/h1-6,11,13,19H,7-10H2/t11-,13+/m0/s1
InChIKeyPBTOCIDVWIGLIW-WCQYABFASA-N
MW300.79 g/mol
LogP2.88
Rot. Bonds1

About (1R,9S)-5-(4-chlorophenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-5-(4-chlorophenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 11885176) has the molecular formula C17H17ClN2O and a molecular weight of 300.79 g/mol. Its IUPAC name is (1R,9S)-5-(4-chlorophenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,9S)-5-(4-chlorophenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID11885176
Molecular FormulaC17H17ClN2O
Molecular Weight300.79 g/mol
Exact Mass300.10
IUPAC Name(1R,9S)-5-(4-chlorophenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=c1c(-c2ccc(Cl)cc2)ccc2n1C[C@@H]1CNC[C@H]2C1
InChIInChI=1S/C17H17ClN2O/c18-14-3-1-12(2-4-14)15-5-6-16-13-7-11(8-19-9-13)10-20(16)17(15)21/h1-6,11,13,19H,7-10H2/t11-,13+/m0/s1
InChIKeyPBTOCIDVWIGLIW-WCQYABFASA-N
XLogP2.88
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.79
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,9S)-5-(4-chlorophenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,9S)-5-(4-chlorophenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 11885176) is (1R,9S)-5-(4-chlorophenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,9S)-5-(4-chlorophenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,9S)-5-(4-chlorophenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=c1c(-c2ccc(Cl)cc2)ccc2n1C[C@@H]1CNC[C@H]2C1.
What is the InChIKey of (1R,9S)-5-(4-chlorophenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is PBTOCIDVWIGLIW-WCQYABFASA-N. The full InChI is InChI=1S/C17H17ClN2O/c18-14-3-1-12(2-4-14)15-5-6-16-13-7-11(8-19-9-13)10-20(16)17(15)21/h1-6,11,13,19H,7-10H2/t11-,13+/m0/s1.
What are the key properties of (1R,9S)-5-(4-chlorophenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,9S)-5-(4-chlorophenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 300.79 g/mol, XLogP of 2.88, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-5-(4-chlorophenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 11885176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).