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

C22H15FN4O2 — CID 66506849

IUPAC3-(4-fluorophenyl)-5-methyl-11-(4-methylphenyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
SMILESCc1ccc(N2C(=O)c3cnc4c(c(-c5ccc(F)cc5)nn4C)c3C2=O)cc1
InChIInChI=1S/C22H15FN4O2/c1-12-3-9-15(10-4-12)27-21(28)16-11-24-20-18(17(16)22(27)29)19(25-26(20)2)13-5-7-14(23)8-6-13/h3-11H,1-2H3
InChIKeyPRXNFFIDOUUICK-UHFFFAOYSA-N
MW386.39 g/mol
LogP3.88
Rot. Bonds2

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

3-(4-fluorophenyl)-5-methyl-11-(4-methylphenyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione (PubChem CID 66506849) has the molecular formula C22H15FN4O2 and a molecular weight of 386.39 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-5-methyl-11-(4-methylphenyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione.

Molecular Properties

Compound Name3-(4-fluorophenyl)-5-methyl-11-(4-methylphenyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
PubChem CID66506849
Molecular FormulaC22H15FN4O2
Molecular Weight386.39 g/mol
Exact Mass386.12
IUPAC Name3-(4-fluorophenyl)-5-methyl-11-(4-methylphenyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
SMILESCc1ccc(N2C(=O)c3cnc4c(c(-c5ccc(F)cc5)nn4C)c3C2=O)cc1
InChIInChI=1S/C22H15FN4O2/c1-12-3-9-15(10-4-12)27-21(28)16-11-24-20-18(17(16)22(27)29)19(25-26(20)2)13-5-7-14(23)8-6-13/h3-11H,1-2H3
InChIKeyPRXNFFIDOUUICK-UHFFFAOYSA-N
XLogP3.88
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.39
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(4-fluorophenyl)-5-methyl-11-(4-methylphenyl)-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

3-(4-fluorophenyl)-5-methyl-11-[4-(trifluoromethoxy)phenyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
CID 66506882
11-(2-fluorophenyl)-3-(4-fluorophenyl)-5-methyl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
CID 66506660
5-methyl-11-(4-nitrophenyl)-3-pyridin-4-yl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
CID 66506946
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
3-(4-methoxyphenyl)-5,11-dimethyl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
CID 66507280
11-(3-chloro-4-fluorophenyl)-5-methyl-3-pyridin-3-yl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
CID 66506919
11-(3-methoxyphenyl)-5-methyl-3-phenyl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
CID 66506842
11-(4-methoxyphenyl)-3,5-dimethyl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
CID 46224729
3-(4-fluorophenyl)-5-(4-methoxyphenyl)-11-methyl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
CID 66507408
3-(4-methoxyphenyl)-5-methyl-11-[3-(trifluoromethoxy)phenyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
CID 66507069
11-(3-chloro-4-fluorophenyl)-3,5-dimethyl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
CID 66508062
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

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-5-methyl-11-(4-methylphenyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione?
The IUPAC name of 3-(4-fluorophenyl)-5-methyl-11-(4-methylphenyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione (CID 66506849) is 3-(4-fluorophenyl)-5-methyl-11-(4-methylphenyl)-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 3-(4-fluorophenyl)-5-methyl-11-(4-methylphenyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione?
The canonical SMILES for 3-(4-fluorophenyl)-5-methyl-11-(4-methylphenyl)-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(-c5ccc(F)cc5)nn4C)c3C2=O)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-5-methyl-11-(4-methylphenyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione?
The InChIKey is PRXNFFIDOUUICK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15FN4O2/c1-12-3-9-15(10-4-12)27-21(28)16-11-24-20-18(17(16)22(27)29)19(25-26(20)2)13-5-7-14(23)8-6-13/h3-11H,1-2H3.
What are the key properties of 3-(4-fluorophenyl)-5-methyl-11-(4-methylphenyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione?
3-(4-fluorophenyl)-5-methyl-11-(4-methylphenyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione has a molecular weight of 386.39 g/mol, XLogP of 3.88, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-5-methyl-11-(4-methylphenyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione is sourced from PubChem (CID 66506849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).