7-azatricyclo[9.4.0.02,7]pentadeca-3,5-dien-8-one

C14H19NO — CID 54009353

IUPAC7-azatricyclo[9.4.0.02,7]pentadeca-3,5-dien-8-one
SMILESO=C1CCC2CCCCC2C2C=CC=CN12
InChIInChI=1S/C14H19NO/c16-14-9-8-11-5-1-2-6-12(11)13-7-3-4-10-15(13)14/h3-4,7,10-13H,1-2,5-6,8-9H2
InChIKeyKREPPEBLBXXUOY-UHFFFAOYSA-N
MW217.31 g/mol
LogP2.87
Rot. Bonds

About 7-azatricyclo[9.4.0.02,7]pentadeca-3,5-dien-8-one

7-azatricyclo[9.4.0.02,7]pentadeca-3,5-dien-8-one (PubChem CID 54009353) has the molecular formula C14H19NO and a molecular weight of 217.31 g/mol. Its IUPAC name is 7-azatricyclo[9.4.0.02,7]pentadeca-3,5-dien-8-one.

Molecular Properties

Compound Name7-azatricyclo[9.4.0.02,7]pentadeca-3,5-dien-8-one
PubChem CID54009353
Molecular FormulaC14H19NO
Molecular Weight217.31 g/mol
Exact Mass217.15
IUPAC Name7-azatricyclo[9.4.0.02,7]pentadeca-3,5-dien-8-one
SMILESO=C1CCC2CCCCC2C2C=CC=CN12
InChIInChI=1S/C14H19NO/c16-14-9-8-11-5-1-2-6-12(11)13-7-3-4-10-15(13)14/h3-4,7,10-13H,1-2,5-6,8-9H2
InChIKeyKREPPEBLBXXUOY-UHFFFAOYSA-N
XLogP2.87
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 7-azatricyclo[9.4.0.02,7]pentadeca-3,5-dien-8-one?
The IUPAC name of 7-azatricyclo[9.4.0.02,7]pentadeca-3,5-dien-8-one (CID 54009353) is 7-azatricyclo[9.4.0.02,7]pentadeca-3,5-dien-8-one.
What is the SMILES notation for 7-azatricyclo[9.4.0.02,7]pentadeca-3,5-dien-8-one?
The canonical SMILES for 7-azatricyclo[9.4.0.02,7]pentadeca-3,5-dien-8-one is O=C1CCC2CCCCC2C2C=CC=CN12.
What is the InChIKey of 7-azatricyclo[9.4.0.02,7]pentadeca-3,5-dien-8-one?
The InChIKey is KREPPEBLBXXUOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO/c16-14-9-8-11-5-1-2-6-12(11)13-7-3-4-10-15(13)14/h3-4,7,10-13H,1-2,5-6,8-9H2.
What are the key properties of 7-azatricyclo[9.4.0.02,7]pentadeca-3,5-dien-8-one?
7-azatricyclo[9.4.0.02,7]pentadeca-3,5-dien-8-one has a molecular weight of 217.31 g/mol, XLogP of 2.87, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-azatricyclo[9.4.0.02,7]pentadeca-3,5-dien-8-one is sourced from PubChem (CID 54009353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).