11-(3-chlorophenyl)-4-ethyl-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

C15H11ClN6O — CID 56919904

IUPAC11-(3-chlorophenyl)-4-ethyl-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCCc1nc2nnc3c(=O)n(-c4cccc(Cl)c4)ccc3n2n1
InChIInChI=1S/C15H11ClN6O/c1-2-12-17-15-19-18-13-11(22(15)20-12)6-7-21(14(13)23)10-5-3-4-9(16)8-10/h3-8H,2H2,1H3
InChIKeyITFLSXDAZCIFRU-UHFFFAOYSA-N
MW326.75 g/mol
LogP2.04
Rot. Bonds2

About 11-(3-chlorophenyl)-4-ethyl-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

11-(3-chlorophenyl)-4-ethyl-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (PubChem CID 56919904) has the molecular formula C15H11ClN6O and a molecular weight of 326.75 g/mol. Its IUPAC name is 11-(3-chlorophenyl)-4-ethyl-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.

Molecular Properties

Compound Name11-(3-chlorophenyl)-4-ethyl-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
PubChem CID56919904
Molecular FormulaC15H11ClN6O
Molecular Weight326.75 g/mol
Exact Mass326.07
IUPAC Name11-(3-chlorophenyl)-4-ethyl-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCCc1nc2nnc3c(=O)n(-c4cccc(Cl)c4)ccc3n2n1
InChIInChI=1S/C15H11ClN6O/c1-2-12-17-15-19-18-13-11(22(15)20-12)6-7-21(14(13)23)10-5-3-4-9(16)8-10/h3-8H,2H2,1H3
InChIKeyITFLSXDAZCIFRU-UHFFFAOYSA-N
XLogP2.04
TPSA77.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.75
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 11-(3-chlorophenyl)-4-ethyl-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-(3-chlorophenyl)-4-ethyl-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The IUPAC name of 11-(3-chlorophenyl)-4-ethyl-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (CID 56919904) is 11-(3-chlorophenyl)-4-ethyl-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.
What is the SMILES notation for 11-(3-chlorophenyl)-4-ethyl-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The canonical SMILES for 11-(3-chlorophenyl)-4-ethyl-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is CCc1nc2nnc3c(=O)n(-c4cccc(Cl)c4)ccc3n2n1.
What is the InChIKey of 11-(3-chlorophenyl)-4-ethyl-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The InChIKey is ITFLSXDAZCIFRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN6O/c1-2-12-17-15-19-18-13-11(22(15)20-12)6-7-21(14(13)23)10-5-3-4-9(16)8-10/h3-8H,2H2,1H3.
What are the key properties of 11-(3-chlorophenyl)-4-ethyl-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
11-(3-chlorophenyl)-4-ethyl-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one has a molecular weight of 326.75 g/mol, XLogP of 2.04, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(3-chlorophenyl)-4-ethyl-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is sourced from PubChem (CID 56919904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).