11-[2-(4-chlorophenyl)-2-oxoethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C19H19ClN2O2 — CID 6485149

IUPAC11-[2-(4-chlorophenyl)-2-oxoethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=C(CN1CC2CC(C1)c1cccc(=O)n1C2)c1ccc(Cl)cc1
InChIInChI=1S/C19H19ClN2O2/c20-16-6-4-14(5-7-16)18(23)12-21-9-13-8-15(11-21)17-2-1-3-19(24)22(17)10-13/h1-7,13,15H,8-12H2
InChIKeyREDAZTXFMZRDTC-UHFFFAOYSA-N
MW342.83 g/mol
LogP2.80
Rot. Bonds3

About 11-[2-(4-chlorophenyl)-2-oxoethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

11-[2-(4-chlorophenyl)-2-oxoethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 6485149) has the molecular formula C19H19ClN2O2 and a molecular weight of 342.83 g/mol. Its IUPAC name is 11-[2-(4-chlorophenyl)-2-oxoethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name11-[2-(4-chlorophenyl)-2-oxoethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID6485149
Molecular FormulaC19H19ClN2O2
Molecular Weight342.83 g/mol
Exact Mass342.11
IUPAC Name11-[2-(4-chlorophenyl)-2-oxoethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=C(CN1CC2CC(C1)c1cccc(=O)n1C2)c1ccc(Cl)cc1
InChIInChI=1S/C19H19ClN2O2/c20-16-6-4-14(5-7-16)18(23)12-21-9-13-8-15(11-21)17-2-1-3-19(24)22(17)10-13/h1-7,13,15H,8-12H2
InChIKeyREDAZTXFMZRDTC-UHFFFAOYSA-N
XLogP2.80
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.83
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 11-[2-(4-chlorophenyl)-2-oxoethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of 11-[2-(4-chlorophenyl)-2-oxoethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 6485149) is 11-[2-(4-chlorophenyl)-2-oxoethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for 11-[2-(4-chlorophenyl)-2-oxoethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for 11-[2-(4-chlorophenyl)-2-oxoethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=C(CN1CC2CC(C1)c1cccc(=O)n1C2)c1ccc(Cl)cc1.
What is the InChIKey of 11-[2-(4-chlorophenyl)-2-oxoethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is REDAZTXFMZRDTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O2/c20-16-6-4-14(5-7-16)18(23)12-21-9-13-8-15(11-21)17-2-1-3-19(24)22(17)10-13/h1-7,13,15H,8-12H2.
What are the key properties of 11-[2-(4-chlorophenyl)-2-oxoethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
11-[2-(4-chlorophenyl)-2-oxoethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 342.83 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[2-(4-chlorophenyl)-2-oxoethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 6485149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).