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

C16H13N5O2 — CID 43864401

IUPAC11-(2-methoxyphenyl)-12-methyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCOc1ccccc1-n1c(C)cc2c(cnc3ncnn32)c1=O
InChIInChI=1S/C16H13N5O2/c1-10-7-13-11(8-17-16-18-9-19-21(13)16)15(22)20(10)12-5-3-4-6-14(12)23-2/h3-9H,1-2H3
InChIKeyOYXKSINKNSWDHL-UHFFFAOYSA-N
MW307.31 g/mol
LogP1.75
Rot. Bonds2

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

11-(2-methoxyphenyl)-12-methyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (PubChem CID 43864401) has the molecular formula C16H13N5O2 and a molecular weight of 307.31 g/mol. Its IUPAC name is 11-(2-methoxyphenyl)-12-methyl-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-(2-methoxyphenyl)-12-methyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
PubChem CID43864401
Molecular FormulaC16H13N5O2
Molecular Weight307.31 g/mol
Exact Mass307.11
IUPAC Name11-(2-methoxyphenyl)-12-methyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCOc1ccccc1-n1c(C)cc2c(cnc3ncnn32)c1=O
InChIInChI=1S/C16H13N5O2/c1-10-7-13-11(8-17-16-18-9-19-21(13)16)15(22)20(10)12-5-3-4-6-14(12)23-2/h3-9H,1-2H3
InChIKeyOYXKSINKNSWDHL-UHFFFAOYSA-N
XLogP1.75
TPSA74.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 11-(2-methoxyphenyl)-12-methyl-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-(2-methoxyphenyl)-12-methyl-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-(2-methoxyphenyl)-12-methyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (CID 43864401) is 11-(2-methoxyphenyl)-12-methyl-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-(2-methoxyphenyl)-12-methyl-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-(2-methoxyphenyl)-12-methyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is COc1ccccc1-n1c(C)cc2c(cnc3ncnn32)c1=O.
What is the InChIKey of 11-(2-methoxyphenyl)-12-methyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The InChIKey is OYXKSINKNSWDHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O2/c1-10-7-13-11(8-17-16-18-9-19-21(13)16)15(22)20(10)12-5-3-4-6-14(12)23-2/h3-9H,1-2H3.
What are the key properties of 11-(2-methoxyphenyl)-12-methyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
11-(2-methoxyphenyl)-12-methyl-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 1.75, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(2-methoxyphenyl)-12-methyl-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 43864401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).