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

C20H13N5O2 — CID 25252149

IUPAC11-(4-phenoxyphenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESO=c1c2cnc3ncnn3c2ccn1-c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C20H13N5O2/c26-19-17-12-21-20-22-13-23-25(20)18(17)10-11-24(19)14-6-8-16(9-7-14)27-15-4-2-1-3-5-15/h1-13H
InChIKeyHXKKYLMQMIJMMW-UHFFFAOYSA-N
MW355.36 g/mol
LogP3.22
Rot. Bonds3

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

11-(4-phenoxyphenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (PubChem CID 25252149) has the molecular formula C20H13N5O2 and a molecular weight of 355.36 g/mol. Its IUPAC name is 11-(4-phenoxyphenyl)-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-phenoxyphenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
PubChem CID25252149
Molecular FormulaC20H13N5O2
Molecular Weight355.36 g/mol
Exact Mass355.11
IUPAC Name11-(4-phenoxyphenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESO=c1c2cnc3ncnn3c2ccn1-c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C20H13N5O2/c26-19-17-12-21-20-22-13-23-25(20)18(17)10-11-24(19)14-6-8-16(9-7-14)27-15-4-2-1-3-5-15/h1-13H
InChIKeyHXKKYLMQMIJMMW-UHFFFAOYSA-N
XLogP3.22
TPSA74.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.36
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 11-(4-phenoxyphenyl)-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-phenoxyphenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (CID 25252149) is 11-(4-phenoxyphenyl)-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-phenoxyphenyl)-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-phenoxyphenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is O=c1c2cnc3ncnn3c2ccn1-c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 11-(4-phenoxyphenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The InChIKey is HXKKYLMQMIJMMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13N5O2/c26-19-17-12-21-20-22-13-23-25(20)18(17)10-11-24(19)14-6-8-16(9-7-14)27-15-4-2-1-3-5-15/h1-13H.
What are the key properties of 11-(4-phenoxyphenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
11-(4-phenoxyphenyl)-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 355.36 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(4-phenoxyphenyl)-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 25252149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).