11-(2,6-difluoro-3,5-dimethoxyphenyl)-3,3,13-trimethyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,6,8-triene-4,12-dione

C20H20F2N4O4 — CID 164612498

IUPAC11-(2,6-difluoro-3,5-dimethoxyphenyl)-3,3,13-trimethyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,6,8-triene-4,12-dione
SMILESCOc1cc(OC)c(F)c(N2Cc3cnc4c(c3N(C)C2=O)C(C)(C)C(=O)N4)c1F
InChIInChI=1S/C20H20F2N4O4/c1-20(2)12-15-9(7-23-17(12)24-18(20)27)8-26(19(28)25(15)3)16-13(21)10(29-4)6-11(30-5)14(16)22/h6-7H,8H2,1-5H3,(H,23,24,27)
InChIKeyNRJIQBICNLRGCK-UHFFFAOYSA-N
MW418.40 g/mol
LogP3.18
Rot. Bonds3

About 11-(2,6-difluoro-3,5-dimethoxyphenyl)-3,3,13-trimethyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,6,8-triene-4,12-dione

11-(2,6-difluoro-3,5-dimethoxyphenyl)-3,3,13-trimethyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,6,8-triene-4,12-dione (PubChem CID 164612498) has the molecular formula C20H20F2N4O4 and a molecular weight of 418.40 g/mol. Its IUPAC name is 11-(2,6-difluoro-3,5-dimethoxyphenyl)-3,3,13-trimethyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,6,8-triene-4,12-dione.

Molecular Properties

Compound Name11-(2,6-difluoro-3,5-dimethoxyphenyl)-3,3,13-trimethyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,6,8-triene-4,12-dione
PubChem CID164612498
Molecular FormulaC20H20F2N4O4
Molecular Weight418.40 g/mol
Exact Mass418.15
IUPAC Name11-(2,6-difluoro-3,5-dimethoxyphenyl)-3,3,13-trimethyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,6,8-triene-4,12-dione
SMILESCOc1cc(OC)c(F)c(N2Cc3cnc4c(c3N(C)C2=O)C(C)(C)C(=O)N4)c1F
InChIInChI=1S/C20H20F2N4O4/c1-20(2)12-15-9(7-23-17(12)24-18(20)27)8-26(19(28)25(15)3)16-13(21)10(29-4)6-11(30-5)14(16)22/h6-7H,8H2,1-5H3,(H,23,24,27)
InChIKeyNRJIQBICNLRGCK-UHFFFAOYSA-N
XLogP3.18
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.40
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 11-(2,6-difluoro-3,5-dimethoxyphenyl)-3,3,13-trimethyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,6,8-triene-4,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-(2,6-difluoro-3,5-dimethoxyphenyl)-3,3,13-trimethyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,6,8-triene-4,12-dione?
The IUPAC name of 11-(2,6-difluoro-3,5-dimethoxyphenyl)-3,3,13-trimethyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,6,8-triene-4,12-dione (CID 164612498) is 11-(2,6-difluoro-3,5-dimethoxyphenyl)-3,3,13-trimethyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,6,8-triene-4,12-dione.
What is the SMILES notation for 11-(2,6-difluoro-3,5-dimethoxyphenyl)-3,3,13-trimethyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,6,8-triene-4,12-dione?
The canonical SMILES for 11-(2,6-difluoro-3,5-dimethoxyphenyl)-3,3,13-trimethyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,6,8-triene-4,12-dione is COc1cc(OC)c(F)c(N2Cc3cnc4c(c3N(C)C2=O)C(C)(C)C(=O)N4)c1F.
What is the InChIKey of 11-(2,6-difluoro-3,5-dimethoxyphenyl)-3,3,13-trimethyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,6,8-triene-4,12-dione?
The InChIKey is NRJIQBICNLRGCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N4O4/c1-20(2)12-15-9(7-23-17(12)24-18(20)27)8-26(19(28)25(15)3)16-13(21)10(29-4)6-11(30-5)14(16)22/h6-7H,8H2,1-5H3,(H,23,24,27).
What are the key properties of 11-(2,6-difluoro-3,5-dimethoxyphenyl)-3,3,13-trimethyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,6,8-triene-4,12-dione?
11-(2,6-difluoro-3,5-dimethoxyphenyl)-3,3,13-trimethyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,6,8-triene-4,12-dione has a molecular weight of 418.40 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(2,6-difluoro-3,5-dimethoxyphenyl)-3,3,13-trimethyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,6,8-triene-4,12-dione is sourced from PubChem (CID 164612498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).