11-(2-fluoro-4-methylphenyl)-5-(4-fluorophenyl)-3-methyl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione

C22H14F2N4O2 — CID 66507961

IUPAC11-(2-fluoro-4-methylphenyl)-5-(4-fluorophenyl)-3-methyl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
SMILESCc1ccc(N2C(=O)c3cnc4c(c(C)nn4-c4ccc(F)cc4)c3C2=O)c(F)c1
InChIInChI=1S/C22H14F2N4O2/c1-11-3-8-17(16(24)9-11)27-21(29)15-10-25-20-18(19(15)22(27)30)12(2)26-28(20)14-6-4-13(23)5-7-14/h3-10H,1-2H3
InChIKeyLLMBFAYPIVUNAP-UHFFFAOYSA-N
MW404.38 g/mol
LogP4.12
Rot. Bonds2

About 11-(2-fluoro-4-methylphenyl)-5-(4-fluorophenyl)-3-methyl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione

11-(2-fluoro-4-methylphenyl)-5-(4-fluorophenyl)-3-methyl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione (PubChem CID 66507961) has the molecular formula C22H14F2N4O2 and a molecular weight of 404.38 g/mol. Its IUPAC name is 11-(2-fluoro-4-methylphenyl)-5-(4-fluorophenyl)-3-methyl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione.

Molecular Properties

Compound Name11-(2-fluoro-4-methylphenyl)-5-(4-fluorophenyl)-3-methyl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
PubChem CID66507961
Molecular FormulaC22H14F2N4O2
Molecular Weight404.38 g/mol
Exact Mass404.11
IUPAC Name11-(2-fluoro-4-methylphenyl)-5-(4-fluorophenyl)-3-methyl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
SMILESCc1ccc(N2C(=O)c3cnc4c(c(C)nn4-c4ccc(F)cc4)c3C2=O)c(F)c1
InChIInChI=1S/C22H14F2N4O2/c1-11-3-8-17(16(24)9-11)27-21(29)15-10-25-20-18(19(15)22(27)30)12(2)26-28(20)14-6-4-13(23)5-7-14/h3-10H,1-2H3
InChIKeyLLMBFAYPIVUNAP-UHFFFAOYSA-N
XLogP4.12
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.38
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 11-(2-fluoro-4-methylphenyl)-5-(4-fluorophenyl)-3-methyl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione with MolForge

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Related Compounds

5-(3,5-difluorophenyl)-3-methyl-11-(4-methylphenyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
CID 66507926
11-(2-fluorophenyl)-3-methyl-5-phenyl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
CID 66506093
5-(4-fluorophenyl)-3-methyl-11-(2-nitrophenyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
CID 66507858
11-(3-chlorophenyl)-5-(2,4-difluorophenyl)-3-methyl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
CID 66506452
5-(4-fluorophenyl)-11-(4-methoxyphenyl)-3-methyl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
CID 66508030
5-(4-fluorophenyl)-3-methyl-11-(4-propan-2-ylphenyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
CID 66507994
5-(4-chloro-2-fluorophenyl)-11-(2-fluorophenyl)-3-methyl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
CID 66506131
11-(4-bromophenyl)-5-(4-chloro-2-fluorophenyl)-3-methyl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
CID 66506482
5-(2,4-difluorophenyl)-3-methyl-11-naphthalen-1-yl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
CID 66506354
5-(3,5-difluorophenyl)-3-methyl-11-(2-methylphenyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
CID 66508031
5-(2,4-difluorophenyl)-11-(2,5-dimethoxyphenyl)-3-methyl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
CID 66506323
dimethyl 5-[5-(2,4-difluorophenyl)-3-methyl-10,12-dioxo-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraen-11-yl]benzene-1,3-dicarboxylate
CID 66506292

Frequently Asked Questions

What is the IUPAC name of 11-(2-fluoro-4-methylphenyl)-5-(4-fluorophenyl)-3-methyl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione?
The IUPAC name of 11-(2-fluoro-4-methylphenyl)-5-(4-fluorophenyl)-3-methyl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione (CID 66507961) is 11-(2-fluoro-4-methylphenyl)-5-(4-fluorophenyl)-3-methyl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione.
What is the SMILES notation for 11-(2-fluoro-4-methylphenyl)-5-(4-fluorophenyl)-3-methyl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione?
The canonical SMILES for 11-(2-fluoro-4-methylphenyl)-5-(4-fluorophenyl)-3-methyl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione is Cc1ccc(N2C(=O)c3cnc4c(c(C)nn4-c4ccc(F)cc4)c3C2=O)c(F)c1.
What is the InChIKey of 11-(2-fluoro-4-methylphenyl)-5-(4-fluorophenyl)-3-methyl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione?
The InChIKey is LLMBFAYPIVUNAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F2N4O2/c1-11-3-8-17(16(24)9-11)27-21(29)15-10-25-20-18(19(15)22(27)30)12(2)26-28(20)14-6-4-13(23)5-7-14/h3-10H,1-2H3.
What are the key properties of 11-(2-fluoro-4-methylphenyl)-5-(4-fluorophenyl)-3-methyl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione?
11-(2-fluoro-4-methylphenyl)-5-(4-fluorophenyl)-3-methyl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione has a molecular weight of 404.38 g/mol, XLogP of 4.12, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(2-fluoro-4-methylphenyl)-5-(4-fluorophenyl)-3-methyl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione is sourced from PubChem (CID 66507961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).