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

C21H11ClF2N4O2 — CID 66506131

IUPAC5-(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
SMILESCc1nn(-c2ccc(Cl)cc2F)c2ncc3c(c12)C(=O)N(c1ccccc1F)C3=O
InChIInChI=1S/C21H11ClF2N4O2/c1-10-17-18-12(20(29)27(21(18)30)15-5-3-2-4-13(15)23)9-25-19(17)28(26-10)16-7-6-11(22)8-14(16)24/h2-9H,1H3
InChIKeyWMBYVUPRGBPMCK-UHFFFAOYSA-N
MW424.79 g/mol
LogP4.46
Rot. Bonds2

About 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

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 (PubChem CID 66506131) has the molecular formula C21H11ClF2N4O2 and a molecular weight of 424.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-(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
PubChem CID66506131
Molecular FormulaC21H11ClF2N4O2
Molecular Weight424.79 g/mol
Exact Mass424.05
IUPAC Name5-(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
SMILESCc1nn(-c2ccc(Cl)cc2F)c2ncc3c(c12)C(=O)N(c1ccccc1F)C3=O
InChIInChI=1S/C21H11ClF2N4O2/c1-10-17-18-12(20(29)27(21(18)30)15-5-3-2-4-13(15)23)9-25-19(17)28(26-10)16-7-6-11(22)8-14(16)24/h2-9H,1H3
InChIKeyWMBYVUPRGBPMCK-UHFFFAOYSA-N
XLogP4.46
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.79
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

11-(3-chloro-4-fluorophenyl)-5-(2-fluorophenyl)-3-methyl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
CID 66506370
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
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
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-(2-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 66506467
11-(2,4-dimethoxyphenyl)-5-(2-fluorophenyl)-3-methyl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
CID 66506437
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-(2-fluorophenyl)-3-methyl-11-[3-(trifluoromethyl)phenyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
CID 66506242
11-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(2-fluorophenyl)-3-methyl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
CID 66506306
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
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-(4-chlorophenyl)-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 66507685

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nn(-c2ccc(Cl)cc2F)c2ncc3c(c12)C(=O)N(c1ccccc1F)C3=O.
What is the InChIKey of 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?
The InChIKey is WMBYVUPRGBPMCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11ClF2N4O2/c1-10-17-18-12(20(29)27(21(18)30)15-5-3-2-4-13(15)23)9-25-19(17)28(26-10)16-7-6-11(22)8-14(16)24/h2-9H,1H3.
What are the key properties of 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?
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 has a molecular weight of 424.79 g/mol, XLogP of 4.46, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 66506131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).