5-(4-methoxyphenyl)-12-propanoyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

C19H20N4O3 — CID 53183942

IUPAC5-(4-methoxyphenyl)-12-propanoyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESCCC(=O)N1CCc2c(nc3cc(-c4ccc(OC)cc4)[nH]n3c2=O)C1
InChIInChI=1S/C19H20N4O3/c1-3-18(24)22-9-8-14-16(11-22)20-17-10-15(21-23(17)19(14)25)12-4-6-13(26-2)7-5-12/h4-7,10,21H,3,8-9,11H2,1-2H3
InChIKeyQHXUQQURJQHNSS-UHFFFAOYSA-N
MW352.39 g/mol
LogP1.99
Rot. Bonds3

About 5-(4-methoxyphenyl)-12-propanoyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

5-(4-methoxyphenyl)-12-propanoyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (PubChem CID 53183942) has the molecular formula C19H20N4O3 and a molecular weight of 352.39 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-12-propanoyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-12-propanoyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
PubChem CID53183942
Molecular FormulaC19H20N4O3
Molecular Weight352.39 g/mol
Exact Mass352.15
IUPAC Name5-(4-methoxyphenyl)-12-propanoyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESCCC(=O)N1CCc2c(nc3cc(-c4ccc(OC)cc4)[nH]n3c2=O)C1
InChIInChI=1S/C19H20N4O3/c1-3-18(24)22-9-8-14-16(11-22)20-17-10-15(21-23(17)19(14)25)12-4-6-13(26-2)7-5-12/h4-7,10,21H,3,8-9,11H2,1-2H3
InChIKeyQHXUQQURJQHNSS-UHFFFAOYSA-N
XLogP1.99
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)-12-propanoyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The IUPAC name of 5-(4-methoxyphenyl)-12-propanoyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (CID 53183942) is 5-(4-methoxyphenyl)-12-propanoyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.
What is the SMILES notation for 5-(4-methoxyphenyl)-12-propanoyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The canonical SMILES for 5-(4-methoxyphenyl)-12-propanoyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is CCC(=O)N1CCc2c(nc3cc(-c4ccc(OC)cc4)[nH]n3c2=O)C1.
What is the InChIKey of 5-(4-methoxyphenyl)-12-propanoyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The InChIKey is QHXUQQURJQHNSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3/c1-3-18(24)22-9-8-14-16(11-22)20-17-10-15(21-23(17)19(14)25)12-4-6-13(26-2)7-5-12/h4-7,10,21H,3,8-9,11H2,1-2H3.
What are the key properties of 5-(4-methoxyphenyl)-12-propanoyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
5-(4-methoxyphenyl)-12-propanoyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one has a molecular weight of 352.39 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-12-propanoyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is sourced from PubChem (CID 53183942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).