11-(2-fluoro-3,5-dimethoxyphenyl)-13-methyl-12-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-4-carbaldehyde

C19H17FN4O4 — CID 129192650

IUPAC11-(2-fluoro-3,5-dimethoxyphenyl)-13-methyl-12-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-4-carbaldehyde
SMILESCOc1cc(OC)c(F)c(N2Cc3cnc4[nH]c(C=O)cc4c3N(C)C2=O)c1
InChIInChI=1S/C19H17FN4O4/c1-23-17-10(7-21-18-13(17)4-11(9-25)22-18)8-24(19(23)26)14-5-12(27-2)6-15(28-3)16(14)20/h4-7,9H,8H2,1-3H3,(H,21,22)
InChIKeyWVZCIYWFLRLBCH-UHFFFAOYSA-N
MW384.37 g/mol
LogP3.11
Rot. Bonds4

About 11-(2-fluoro-3,5-dimethoxyphenyl)-13-methyl-12-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-4-carbaldehyde

11-(2-fluoro-3,5-dimethoxyphenyl)-13-methyl-12-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-4-carbaldehyde (PubChem CID 129192650) has the molecular formula C19H17FN4O4 and a molecular weight of 384.37 g/mol. Its IUPAC name is 11-(2-fluoro-3,5-dimethoxyphenyl)-13-methyl-12-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-4-carbaldehyde.

Molecular Properties

Compound Name11-(2-fluoro-3,5-dimethoxyphenyl)-13-methyl-12-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-4-carbaldehyde
PubChem CID129192650
Molecular FormulaC19H17FN4O4
Molecular Weight384.37 g/mol
Exact Mass384.12
IUPAC Name11-(2-fluoro-3,5-dimethoxyphenyl)-13-methyl-12-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-4-carbaldehyde
SMILESCOc1cc(OC)c(F)c(N2Cc3cnc4[nH]c(C=O)cc4c3N(C)C2=O)c1
InChIInChI=1S/C19H17FN4O4/c1-23-17-10(7-21-18-13(17)4-11(9-25)22-18)8-24(19(23)26)14-5-12(27-2)6-15(28-3)16(14)20/h4-7,9H,8H2,1-3H3,(H,21,22)
InChIKeyWVZCIYWFLRLBCH-UHFFFAOYSA-N
XLogP3.11
TPSA87.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.37
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 11-(2-fluoro-3,5-dimethoxyphenyl)-13-methyl-12-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-4-carbaldehyde?
The IUPAC name of 11-(2-fluoro-3,5-dimethoxyphenyl)-13-methyl-12-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-4-carbaldehyde (CID 129192650) is 11-(2-fluoro-3,5-dimethoxyphenyl)-13-methyl-12-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-4-carbaldehyde.
What is the SMILES notation for 11-(2-fluoro-3,5-dimethoxyphenyl)-13-methyl-12-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-4-carbaldehyde?
The canonical SMILES for 11-(2-fluoro-3,5-dimethoxyphenyl)-13-methyl-12-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-4-carbaldehyde is COc1cc(OC)c(F)c(N2Cc3cnc4[nH]c(C=O)cc4c3N(C)C2=O)c1.
What is the InChIKey of 11-(2-fluoro-3,5-dimethoxyphenyl)-13-methyl-12-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-4-carbaldehyde?
The InChIKey is WVZCIYWFLRLBCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN4O4/c1-23-17-10(7-21-18-13(17)4-11(9-25)22-18)8-24(19(23)26)14-5-12(27-2)6-15(28-3)16(14)20/h4-7,9H,8H2,1-3H3,(H,21,22).
What are the key properties of 11-(2-fluoro-3,5-dimethoxyphenyl)-13-methyl-12-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-4-carbaldehyde?
11-(2-fluoro-3,5-dimethoxyphenyl)-13-methyl-12-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-4-carbaldehyde has a molecular weight of 384.37 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(2-fluoro-3,5-dimethoxyphenyl)-13-methyl-12-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-4-carbaldehyde is sourced from PubChem (CID 129192650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).