11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-(2-hydroxyethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one

C19H18F2N4O4 — CID 72946374

IUPAC11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-(2-hydroxyethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one
SMILESCOc1cc(OC)c(F)c(N2Cc3cnc4[nH]ccc4c3N(CCO)C2=O)c1F
InChIInChI=1S/C19H18F2N4O4/c1-28-12-7-13(29-2)15(21)17(14(12)20)25-9-10-8-23-18-11(3-4-22-18)16(10)24(5-6-26)19(25)27/h3-4,7-8,26H,5-6,9H2,1-2H3,(H,22,23)
InChIKeyCAJWAXHFHVEDLU-UHFFFAOYSA-N
MW404.37 g/mol
LogP2.80
Rot. Bonds5

About 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-(2-hydroxyethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one

11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-(2-hydroxyethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one (PubChem CID 72946374) has the molecular formula C19H18F2N4O4 and a molecular weight of 404.37 g/mol. Its IUPAC name is 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-(2-hydroxyethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one.

Molecular Properties

Compound Name11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-(2-hydroxyethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one
PubChem CID72946374
Molecular FormulaC19H18F2N4O4
Molecular Weight404.37 g/mol
Exact Mass404.13
IUPAC Name11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-(2-hydroxyethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one
SMILESCOc1cc(OC)c(F)c(N2Cc3cnc4[nH]ccc4c3N(CCO)C2=O)c1F
InChIInChI=1S/C19H18F2N4O4/c1-28-12-7-13(29-2)15(21)17(14(12)20)25-9-10-8-23-18-11(3-4-22-18)16(10)24(5-6-26)19(25)27/h3-4,7-8,26H,5-6,9H2,1-2H3,(H,22,23)
InChIKeyCAJWAXHFHVEDLU-UHFFFAOYSA-N
XLogP2.80
TPSA90.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.37
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-(2-hydroxyethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-(2-hydroxyethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one?
The IUPAC name of 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-(2-hydroxyethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one (CID 72946374) is 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-(2-hydroxyethyl)-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-(2,6-difluoro-3,5-dimethoxyphenyl)-13-(2-hydroxyethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one?
The canonical SMILES for 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-(2-hydroxyethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one is COc1cc(OC)c(F)c(N2Cc3cnc4[nH]ccc4c3N(CCO)C2=O)c1F.
What is the InChIKey of 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-(2-hydroxyethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one?
The InChIKey is CAJWAXHFHVEDLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2N4O4/c1-28-12-7-13(29-2)15(21)17(14(12)20)25-9-10-8-23-18-11(3-4-22-18)16(10)24(5-6-26)19(25)27/h3-4,7-8,26H,5-6,9H2,1-2H3,(H,22,23).
What are the key properties of 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-(2-hydroxyethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one?
11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-(2-hydroxyethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one has a molecular weight of 404.37 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-(2-hydroxyethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one is sourced from PubChem (CID 72946374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).