4-(4-methoxyphenyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one

C16H16N4O2 — CID 10859420

IUPAC4-(4-methoxyphenyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one
SMILESCOc1ccc(-c2cn3c(=O)[nH]c4c(c3n2)CNCC4)cc1
InChIInChI=1S/C16H16N4O2/c1-22-11-4-2-10(3-5-11)14-9-20-15(18-14)12-8-17-7-6-13(12)19-16(20)21/h2-5,9,17H,6-8H2,1H3,(H,19,21)
InChIKeyISSPLDULAZVFRB-UHFFFAOYSA-N
MW296.33 g/mol
LogP1.34
Rot. Bonds2

About 4-(4-methoxyphenyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one

4-(4-methoxyphenyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one (PubChem CID 10859420) has the molecular formula C16H16N4O2 and a molecular weight of 296.33 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one
PubChem CID10859420
Molecular FormulaC16H16N4O2
Molecular Weight296.33 g/mol
Exact Mass296.13
IUPAC Name4-(4-methoxyphenyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one
SMILESCOc1ccc(-c2cn3c(=O)[nH]c4c(c3n2)CNCC4)cc1
InChIInChI=1S/C16H16N4O2/c1-22-11-4-2-10(3-5-11)14-9-20-15(18-14)12-8-17-7-6-13(12)19-16(20)21/h2-5,9,17H,6-8H2,1H3,(H,19,21)
InChIKeyISSPLDULAZVFRB-UHFFFAOYSA-N
XLogP1.34
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one?
The IUPAC name of 4-(4-methoxyphenyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one (CID 10859420) is 4-(4-methoxyphenyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one.
What is the SMILES notation for 4-(4-methoxyphenyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one?
The canonical SMILES for 4-(4-methoxyphenyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one is COc1ccc(-c2cn3c(=O)[nH]c4c(c3n2)CNCC4)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one?
The InChIKey is ISSPLDULAZVFRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2/c1-22-11-4-2-10(3-5-11)14-9-20-15(18-14)12-8-17-7-6-13(12)19-16(20)21/h2-5,9,17H,6-8H2,1H3,(H,19,21).
What are the key properties of 4-(4-methoxyphenyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one?
4-(4-methoxyphenyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one has a molecular weight of 296.33 g/mol, XLogP of 1.34, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one is sourced from PubChem (CID 10859420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).