1-(4,13,14-trimethyl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl)ethanone

C19H21NO — CID 127036456

IUPAC1-(4,13,14-trimethyl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl)ethanone
SMILESCC(=O)c1cc2c(nc1C)-c1cc(C)c(C)cc1CCC2
InChIInChI=1S/C19H21NO/c1-11-8-15-6-5-7-16-10-17(14(4)21)13(3)20-19(16)18(15)9-12(11)2/h8-10H,5-7H2,1-4H3
InChIKeyZMYITUZHJSYSBG-UHFFFAOYSA-N
MW279.38 g/mol
LogP4.37
Rot. Bonds1

About 1-(4,13,14-trimethyl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl)ethanone

1-(4,13,14-trimethyl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl)ethanone (PubChem CID 127036456) has the molecular formula C19H21NO and a molecular weight of 279.38 g/mol. Its IUPAC name is 1-(4,13,14-trimethyl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl)ethanone.

Molecular Properties

Compound Name1-(4,13,14-trimethyl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl)ethanone
PubChem CID127036456
Molecular FormulaC19H21NO
Molecular Weight279.38 g/mol
Exact Mass279.16
IUPAC Name1-(4,13,14-trimethyl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl)ethanone
SMILESCC(=O)c1cc2c(nc1C)-c1cc(C)c(C)cc1CCC2
InChIInChI=1S/C19H21NO/c1-11-8-15-6-5-7-16-10-17(14(4)21)13(3)20-19(16)18(15)9-12(11)2/h8-10H,5-7H2,1-4H3
InChIKeyZMYITUZHJSYSBG-UHFFFAOYSA-N
XLogP4.37
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4,13,14-trimethyl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl)ethanone?
The IUPAC name of 1-(4,13,14-trimethyl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl)ethanone (CID 127036456) is 1-(4,13,14-trimethyl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl)ethanone.
What is the SMILES notation for 1-(4,13,14-trimethyl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl)ethanone?
The canonical SMILES for 1-(4,13,14-trimethyl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl)ethanone is CC(=O)c1cc2c(nc1C)-c1cc(C)c(C)cc1CCC2.
What is the InChIKey of 1-(4,13,14-trimethyl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl)ethanone?
The InChIKey is ZMYITUZHJSYSBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO/c1-11-8-15-6-5-7-16-10-17(14(4)21)13(3)20-19(16)18(15)9-12(11)2/h8-10H,5-7H2,1-4H3.
What are the key properties of 1-(4,13,14-trimethyl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl)ethanone?
1-(4,13,14-trimethyl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl)ethanone has a molecular weight of 279.38 g/mol, XLogP of 4.37, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,13,14-trimethyl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl)ethanone is sourced from PubChem (CID 127036456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).