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

C18H17FN4O3 — CID 90051100

IUPAC11-(2-fluoro-3,5-dimethoxyphenyl)-13-methyl-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(C)C2=O)c1
InChIInChI=1S/C18H17FN4O3/c1-22-16-10(8-21-17-12(16)4-5-20-17)9-23(18(22)24)13-6-11(25-2)7-14(26-3)15(13)19/h4-8H,9H2,1-3H3,(H,20,21)
InChIKeyUQZPQFKVJWOQTM-UHFFFAOYSA-N
MW356.36 g/mol
LogP3.30
Rot. Bonds3

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

11-(2-fluoro-3,5-dimethoxyphenyl)-13-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one (PubChem CID 90051100) has the molecular formula C18H17FN4O3 and a molecular weight of 356.36 g/mol. Its IUPAC name is 11-(2-fluoro-3,5-dimethoxyphenyl)-13-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one.

Molecular Properties

Compound Name11-(2-fluoro-3,5-dimethoxyphenyl)-13-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one
PubChem CID90051100
Molecular FormulaC18H17FN4O3
Molecular Weight356.36 g/mol
Exact Mass356.13
IUPAC Name11-(2-fluoro-3,5-dimethoxyphenyl)-13-methyl-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(C)C2=O)c1
InChIInChI=1S/C18H17FN4O3/c1-22-16-10(8-21-17-12(16)4-5-20-17)9-23(18(22)24)13-6-11(25-2)7-14(26-3)15(13)19/h4-8H,9H2,1-3H3,(H,20,21)
InChIKeyUQZPQFKVJWOQTM-UHFFFAOYSA-N
XLogP3.30
TPSA70.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.36
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 11-(2-fluoro-3,5-dimethoxyphenyl)-13-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one?
The IUPAC name of 11-(2-fluoro-3,5-dimethoxyphenyl)-13-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one (CID 90051100) is 11-(2-fluoro-3,5-dimethoxyphenyl)-13-methyl-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-fluoro-3,5-dimethoxyphenyl)-13-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one?
The canonical SMILES for 11-(2-fluoro-3,5-dimethoxyphenyl)-13-methyl-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(C)C2=O)c1.
What is the InChIKey of 11-(2-fluoro-3,5-dimethoxyphenyl)-13-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one?
The InChIKey is UQZPQFKVJWOQTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4O3/c1-22-16-10(8-21-17-12(16)4-5-20-17)9-23(18(22)24)13-6-11(25-2)7-14(26-3)15(13)19/h4-8H,9H2,1-3H3,(H,20,21).
What are the key properties of 11-(2-fluoro-3,5-dimethoxyphenyl)-13-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one?
11-(2-fluoro-3,5-dimethoxyphenyl)-13-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one has a molecular weight of 356.36 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(2-fluoro-3,5-dimethoxyphenyl)-13-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one is sourced from PubChem (CID 90051100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).