1-(4-methyl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)ethanone

C17H17NO — CID 45112903

IUPAC1-(4-methyl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)ethanone
SMILESCC(=O)c1cc2c(nc1C)-c1ccccc1CCC2
InChIInChI=1S/C17H17NO/c1-11-16(12(2)19)10-14-8-5-7-13-6-3-4-9-15(13)17(14)18-11/h3-4,6,9-10H,5,7-8H2,1-2H3
InChIKeyZRROVAZRGXQUAH-UHFFFAOYSA-N
MW251.33 g/mol
LogP3.75
Rot. Bonds1

About 1-(4-methyl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)ethanone

1-(4-methyl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)ethanone (PubChem CID 45112903) has the molecular formula C17H17NO and a molecular weight of 251.33 g/mol. Its IUPAC name is 1-(4-methyl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)ethanone.

Molecular Properties

Compound Name1-(4-methyl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)ethanone
PubChem CID45112903
Molecular FormulaC17H17NO
Molecular Weight251.33 g/mol
Exact Mass251.13
IUPAC Name1-(4-methyl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)ethanone
SMILESCC(=O)c1cc2c(nc1C)-c1ccccc1CCC2
InChIInChI=1S/C17H17NO/c1-11-16(12(2)19)10-14-8-5-7-13-6-3-4-9-15(13)17(14)18-11/h3-4,6,9-10H,5,7-8H2,1-2H3
InChIKeyZRROVAZRGXQUAH-UHFFFAOYSA-N
XLogP3.75
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)ethanone?
The IUPAC name of 1-(4-methyl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)ethanone (CID 45112903) is 1-(4-methyl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)ethanone.
What is the SMILES notation for 1-(4-methyl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)ethanone?
The canonical SMILES for 1-(4-methyl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)ethanone is CC(=O)c1cc2c(nc1C)-c1ccccc1CCC2.
What is the InChIKey of 1-(4-methyl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)ethanone?
The InChIKey is ZRROVAZRGXQUAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO/c1-11-16(12(2)19)10-14-8-5-7-13-6-3-4-9-15(13)17(14)18-11/h3-4,6,9-10H,5,7-8H2,1-2H3.
What are the key properties of 1-(4-methyl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)ethanone?
1-(4-methyl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)ethanone has a molecular weight of 251.33 g/mol, XLogP of 3.75, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)ethanone is sourced from PubChem (CID 45112903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).