11-(3,5-dimethoxyphenyl)-13-ethyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one

C19H20N4O3 — CID 15950528

IUPAC11-(3,5-dimethoxyphenyl)-13-ethyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one
SMILESCCN1C(=O)N(c2cc(OC)cc(OC)c2)Cc2cnc3[nH]ccc3c21
InChIInChI=1S/C19H20N4O3/c1-4-22-17-12(10-21-18-16(17)5-6-20-18)11-23(19(22)24)13-7-14(25-2)9-15(8-13)26-3/h5-10H,4,11H2,1-3H3,(H,20,21)
InChIKeyFWDFSANEMSCSOO-UHFFFAOYSA-N
MW352.39 g/mol
LogP3.55
Rot. Bonds4

About 11-(3,5-dimethoxyphenyl)-13-ethyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one

11-(3,5-dimethoxyphenyl)-13-ethyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one (PubChem CID 15950528) has the molecular formula C19H20N4O3 and a molecular weight of 352.39 g/mol. Its IUPAC name is 11-(3,5-dimethoxyphenyl)-13-ethyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one.

Molecular Properties

Compound Name11-(3,5-dimethoxyphenyl)-13-ethyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one
PubChem CID15950528
Molecular FormulaC19H20N4O3
Molecular Weight352.39 g/mol
Exact Mass352.15
IUPAC Name11-(3,5-dimethoxyphenyl)-13-ethyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one
SMILESCCN1C(=O)N(c2cc(OC)cc(OC)c2)Cc2cnc3[nH]ccc3c21
InChIInChI=1S/C19H20N4O3/c1-4-22-17-12(10-21-18-16(17)5-6-20-18)11-23(19(22)24)13-7-14(25-2)9-15(8-13)26-3/h5-10H,4,11H2,1-3H3,(H,20,21)
InChIKeyFWDFSANEMSCSOO-UHFFFAOYSA-N
XLogP3.55
TPSA70.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 11-(3,5-dimethoxyphenyl)-13-ethyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one?
The IUPAC name of 11-(3,5-dimethoxyphenyl)-13-ethyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one (CID 15950528) is 11-(3,5-dimethoxyphenyl)-13-ethyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one.
What is the SMILES notation for 11-(3,5-dimethoxyphenyl)-13-ethyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one?
The canonical SMILES for 11-(3,5-dimethoxyphenyl)-13-ethyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one is CCN1C(=O)N(c2cc(OC)cc(OC)c2)Cc2cnc3[nH]ccc3c21.
What is the InChIKey of 11-(3,5-dimethoxyphenyl)-13-ethyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one?
The InChIKey is FWDFSANEMSCSOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3/c1-4-22-17-12(10-21-18-16(17)5-6-20-18)11-23(19(22)24)13-7-14(25-2)9-15(8-13)26-3/h5-10H,4,11H2,1-3H3,(H,20,21).
What are the key properties of 11-(3,5-dimethoxyphenyl)-13-ethyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one?
11-(3,5-dimethoxyphenyl)-13-ethyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one has a molecular weight of 352.39 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(3,5-dimethoxyphenyl)-13-ethyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one is sourced from PubChem (CID 15950528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).