11-(4-ethoxyphenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

C16H13N5O2 — CID 25251817

IUPAC11-(4-ethoxyphenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCCOc1ccc(-n2ccc3c(cnc4ncnn43)c2=O)cc1
InChIInChI=1S/C16H13N5O2/c1-2-23-12-5-3-11(4-6-12)20-8-7-14-13(15(20)22)9-17-16-18-10-19-21(14)16/h3-10H,2H2,1H3
InChIKeyOBFVBIGLRRNYIP-UHFFFAOYSA-N
MW307.31 g/mol
LogP1.83
Rot. Bonds3

About 11-(4-ethoxyphenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

11-(4-ethoxyphenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (PubChem CID 25251817) has the molecular formula C16H13N5O2 and a molecular weight of 307.31 g/mol. Its IUPAC name is 11-(4-ethoxyphenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.

Molecular Properties

Compound Name11-(4-ethoxyphenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
PubChem CID25251817
Molecular FormulaC16H13N5O2
Molecular Weight307.31 g/mol
Exact Mass307.11
IUPAC Name11-(4-ethoxyphenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCCOc1ccc(-n2ccc3c(cnc4ncnn43)c2=O)cc1
InChIInChI=1S/C16H13N5O2/c1-2-23-12-5-3-11(4-6-12)20-8-7-14-13(15(20)22)9-17-16-18-10-19-21(14)16/h3-10H,2H2,1H3
InChIKeyOBFVBIGLRRNYIP-UHFFFAOYSA-N
XLogP1.83
TPSA74.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 11-(4-ethoxyphenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-(4-ethoxyphenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The IUPAC name of 11-(4-ethoxyphenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (CID 25251817) is 11-(4-ethoxyphenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.
What is the SMILES notation for 11-(4-ethoxyphenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The canonical SMILES for 11-(4-ethoxyphenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is CCOc1ccc(-n2ccc3c(cnc4ncnn43)c2=O)cc1.
What is the InChIKey of 11-(4-ethoxyphenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The InChIKey is OBFVBIGLRRNYIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O2/c1-2-23-12-5-3-11(4-6-12)20-8-7-14-13(15(20)22)9-17-16-18-10-19-21(14)16/h3-10H,2H2,1H3.
What are the key properties of 11-(4-ethoxyphenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
11-(4-ethoxyphenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one has a molecular weight of 307.31 g/mol, XLogP of 1.83, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(4-ethoxyphenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is sourced from PubChem (CID 25251817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).