13-methoxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),2,12,14-tetraen-5-one

C15H17NO2 — CID 3662313

IUPAC13-methoxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),2,12,14-tetraen-5-one
SMILESCOc1ccc2c(c1)CCC1CCC(=O)NC1=C2
InChIInChI=1S/C15H17NO2/c1-18-13-6-4-12-9-14-10(2-3-11(12)8-13)5-7-15(17)16-14/h4,6,8-10H,2-3,5,7H2,1H3,(H,16,17)
InChIKeyBOLKSXFXKGGWDD-UHFFFAOYSA-N
MW243.31 g/mol
LogP2.51
Rot. Bonds1

About 13-methoxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),2,12,14-tetraen-5-one

13-methoxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),2,12,14-tetraen-5-one (PubChem CID 3662313) has the molecular formula C15H17NO2 and a molecular weight of 243.31 g/mol. Its IUPAC name is 13-methoxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),2,12,14-tetraen-5-one.

Molecular Properties

Compound Name13-methoxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),2,12,14-tetraen-5-one
PubChem CID3662313
Molecular FormulaC15H17NO2
Molecular Weight243.31 g/mol
Exact Mass243.13
IUPAC Name13-methoxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),2,12,14-tetraen-5-one
SMILESCOc1ccc2c(c1)CCC1CCC(=O)NC1=C2
InChIInChI=1S/C15H17NO2/c1-18-13-6-4-12-9-14-10(2-3-11(12)8-13)5-7-15(17)16-14/h4,6,8-10H,2-3,5,7H2,1H3,(H,16,17)
InChIKeyBOLKSXFXKGGWDD-UHFFFAOYSA-N
XLogP2.51
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 13-methoxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),2,12,14-tetraen-5-one?
The IUPAC name of 13-methoxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),2,12,14-tetraen-5-one (CID 3662313) is 13-methoxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),2,12,14-tetraen-5-one.
What is the SMILES notation for 13-methoxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),2,12,14-tetraen-5-one?
The canonical SMILES for 13-methoxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),2,12,14-tetraen-5-one is COc1ccc2c(c1)CCC1CCC(=O)NC1=C2.
What is the InChIKey of 13-methoxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),2,12,14-tetraen-5-one?
The InChIKey is BOLKSXFXKGGWDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2/c1-18-13-6-4-12-9-14-10(2-3-11(12)8-13)5-7-15(17)16-14/h4,6,8-10H,2-3,5,7H2,1H3,(H,16,17).
What are the key properties of 13-methoxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),2,12,14-tetraen-5-one?
13-methoxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),2,12,14-tetraen-5-one has a molecular weight of 243.31 g/mol, XLogP of 2.51, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 13-methoxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),2,12,14-tetraen-5-one is sourced from PubChem (CID 3662313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).