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

C21H20ClFN4O3 — CID 129267269

IUPAC11-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)-13-cyclobutyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one
SMILESCOc1cc(OC)c(Cl)c(N2Cc3cnc4[nH]ccc4c3N(C3CCC3)C2=O)c1F
InChIInChI=1S/C21H20ClFN4O3/c1-29-14-8-15(30-2)17(23)19(16(14)22)26-10-11-9-25-20-13(6-7-24-20)18(11)27(21(26)28)12-4-3-5-12/h6-9,12H,3-5,10H2,1-2H3,(H,24,25)
InChIKeyFZMQIIVFDZQBCA-UHFFFAOYSA-N
MW430.87 g/mol
LogP4.87
Rot. Bonds4

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

11-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)-13-cyclobutyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one (PubChem CID 129267269) has the molecular formula C21H20ClFN4O3 and a molecular weight of 430.87 g/mol. Its IUPAC name is 11-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)-13-cyclobutyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one.

Molecular Properties

Compound Name11-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)-13-cyclobutyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one
PubChem CID129267269
Molecular FormulaC21H20ClFN4O3
Molecular Weight430.87 g/mol
Exact Mass430.12
IUPAC Name11-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)-13-cyclobutyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one
SMILESCOc1cc(OC)c(Cl)c(N2Cc3cnc4[nH]ccc4c3N(C3CCC3)C2=O)c1F
InChIInChI=1S/C21H20ClFN4O3/c1-29-14-8-15(30-2)17(23)19(16(14)22)26-10-11-9-25-20-13(6-7-24-20)18(11)27(21(26)28)12-4-3-5-12/h6-9,12H,3-5,10H2,1-2H3,(H,24,25)
InChIKeyFZMQIIVFDZQBCA-UHFFFAOYSA-N
XLogP4.87
TPSA70.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.87
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 11-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)-13-cyclobutyl-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-chloro-6-fluoro-3,5-dimethoxyphenyl)-13-cyclobutyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one?
The IUPAC name of 11-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)-13-cyclobutyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one (CID 129267269) is 11-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)-13-cyclobutyl-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-chloro-6-fluoro-3,5-dimethoxyphenyl)-13-cyclobutyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one?
The canonical SMILES for 11-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)-13-cyclobutyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one is COc1cc(OC)c(Cl)c(N2Cc3cnc4[nH]ccc4c3N(C3CCC3)C2=O)c1F.
What is the InChIKey of 11-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)-13-cyclobutyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one?
The InChIKey is FZMQIIVFDZQBCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN4O3/c1-29-14-8-15(30-2)17(23)19(16(14)22)26-10-11-9-25-20-13(6-7-24-20)18(11)27(21(26)28)12-4-3-5-12/h6-9,12H,3-5,10H2,1-2H3,(H,24,25).
What are the key properties of 11-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)-13-cyclobutyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one?
11-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)-13-cyclobutyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one has a molecular weight of 430.87 g/mol, XLogP of 4.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)-13-cyclobutyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one is sourced from PubChem (CID 129267269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).