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

C21H12FN5O4 — CID 66507858

IUPAC5-(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
SMILESCc1nn(-c2ccc(F)cc2)c2ncc3c(c12)C(=O)N(c1ccccc1[N+](=O)[O-])C3=O
InChIInChI=1S/C21H12FN5O4/c1-11-17-18-14(10-23-19(17)26(24-11)13-8-6-12(22)7-9-13)20(28)25(21(18)29)15-4-2-3-5-16(15)27(30)31/h2-10H,1H3
InChIKeyBNNFEOXXVUUTCK-UHFFFAOYSA-N
MW417.36 g/mol
LogP3.58
Rot. Bonds3

About 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

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 (PubChem CID 66507858) has the molecular formula C21H12FN5O4 and a molecular weight of 417.36 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-(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
PubChem CID66507858
Molecular FormulaC21H12FN5O4
Molecular Weight417.36 g/mol
Exact Mass417.09
IUPAC Name5-(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
SMILESCc1nn(-c2ccc(F)cc2)c2ncc3c(c12)C(=O)N(c1ccccc1[N+](=O)[O-])C3=O
InChIInChI=1S/C21H12FN5O4/c1-11-17-18-14(10-23-19(17)26(24-11)13-8-6-12(22)7-9-13)20(28)25(21(18)29)15-4-2-3-5-16(15)27(30)31/h2-10H,1H3
InChIKeyBNNFEOXXVUUTCK-UHFFFAOYSA-N
XLogP3.58
TPSA111.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.36
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-methyl-11-(2-nitrophenyl)-5-phenyl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
CID 66506313
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
5-benzyl-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 66506586
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
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
3-methyl-11-(4-nitrophenyl)-5-phenyl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
CID 11538564
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-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-(3,4-dimethylphenyl)-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 66506512
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-(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nn(-c2ccc(F)cc2)c2ncc3c(c12)C(=O)N(c1ccccc1[N+](=O)[O-])C3=O.
What is the InChIKey of 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?
The InChIKey is BNNFEOXXVUUTCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12FN5O4/c1-11-17-18-14(10-23-19(17)26(24-11)13-8-6-12(22)7-9-13)20(28)25(21(18)29)15-4-2-3-5-16(15)27(30)31/h2-10H,1H3.
What are the key properties of 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?
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 has a molecular weight of 417.36 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 66507858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).