1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13),10-pentaen-4-one

C12H9NO — CID 21445339

IUPAC1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13),10-pentaen-4-one
SMILESO=c1ccn2c3c(cccc13)C=CC2
InChIInChI=1S/C12H9NO/c14-11-6-8-13-7-2-4-9-3-1-5-10(11)12(9)13/h1-6,8H,7H2
InChIKeyIRLSNZNDCAXCHE-UHFFFAOYSA-N
MW183.21 g/mol
LogP2.03
Rot. Bonds

About 1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13),10-pentaen-4-one

1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13),10-pentaen-4-one (PubChem CID 21445339) has the molecular formula C12H9NO and a molecular weight of 183.21 g/mol. Its IUPAC name is 1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13),10-pentaen-4-one.

Molecular Properties

Compound Name1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13),10-pentaen-4-one
PubChem CID21445339
Molecular FormulaC12H9NO
Molecular Weight183.21 g/mol
Exact Mass183.07
IUPAC Name1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13),10-pentaen-4-one
SMILESO=c1ccn2c3c(cccc13)C=CC2
InChIInChI=1S/C12H9NO/c14-11-6-8-13-7-2-4-9-3-1-5-10(11)12(9)13/h1-6,8H,7H2
InChIKeyIRLSNZNDCAXCHE-UHFFFAOYSA-N
XLogP2.03
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13),10-pentaen-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13),10-pentaen-4-one?
The IUPAC name of 1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13),10-pentaen-4-one (CID 21445339) is 1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13),10-pentaen-4-one.
What is the SMILES notation for 1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13),10-pentaen-4-one?
The canonical SMILES for 1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13),10-pentaen-4-one is O=c1ccn2c3c(cccc13)C=CC2.
What is the InChIKey of 1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13),10-pentaen-4-one?
The InChIKey is IRLSNZNDCAXCHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO/c14-11-6-8-13-7-2-4-9-3-1-5-10(11)12(9)13/h1-6,8H,7H2.
What are the key properties of 1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13),10-pentaen-4-one?
1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13),10-pentaen-4-one has a molecular weight of 183.21 g/mol, XLogP of 2.03, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13),10-pentaen-4-one is sourced from PubChem (CID 21445339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).