7-(4-fluorobenzoyl)-4-(4-methylphenyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione

C23H18FN3O3 — CID 5132050

IUPAC7-(4-fluorobenzoyl)-4-(4-methylphenyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione
SMILESCc1ccc(N2C(=O)C3C(C2=O)C(C(=O)c2ccc(F)cc2)N2N=CC=CC32)cc1
InChIInChI=1S/C23H18FN3O3/c1-13-4-10-16(11-5-13)26-22(29)18-17-3-2-12-25-27(17)20(19(18)23(26)30)21(28)14-6-8-15(24)9-7-14/h2-12,17-20H,1H3
InChIKeyARZGQVJZXWLCSS-UHFFFAOYSA-N
MW403.41 g/mol
LogP2.73
Rot. Bonds3

About 7-(4-fluorobenzoyl)-4-(4-methylphenyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione

7-(4-fluorobenzoyl)-4-(4-methylphenyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione (PubChem CID 5132050) has the molecular formula C23H18FN3O3 and a molecular weight of 403.41 g/mol. Its IUPAC name is 7-(4-fluorobenzoyl)-4-(4-methylphenyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione.

Molecular Properties

Compound Name7-(4-fluorobenzoyl)-4-(4-methylphenyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione
PubChem CID5132050
Molecular FormulaC23H18FN3O3
Molecular Weight403.41 g/mol
Exact Mass403.13
IUPAC Name7-(4-fluorobenzoyl)-4-(4-methylphenyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione
SMILESCc1ccc(N2C(=O)C3C(C2=O)C(C(=O)c2ccc(F)cc2)N2N=CC=CC32)cc1
InChIInChI=1S/C23H18FN3O3/c1-13-4-10-16(11-5-13)26-22(29)18-17-3-2-12-25-27(17)20(19(18)23(26)30)21(28)14-6-8-15(24)9-7-14/h2-12,17-20H,1H3
InChIKeyARZGQVJZXWLCSS-UHFFFAOYSA-N
XLogP2.73
TPSA70.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.41
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1S,2S,6R,7S)-7-benzoyl-4-(4-fluorophenyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione
CID 51900853
(1S,2R,6S,7R)-4-(4-acetylphenyl)-7-benzoyl-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione
CID 11905675
(1R,2S,6S,7R)-7-(2,2-dimethylpropanoyl)-4-(4-fluorophenyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione
CID 41033534
4-(4-acetylphenyl)-7-(4-methoxybenzoyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione
CID 3627725
(1S,2R,6S,7R)-4-(3-fluorophenyl)-7-(4-methoxybenzoyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione
CID 27819743
[4-[(1R,2R,6R,7S)-7-benzoyl-3,5-dioxo-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-dien-4-yl]phenyl] acetate
CID 6578321
[4-[(1R,2R,6S,7R)-7-benzoyl-3,5-dioxo-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-dien-4-yl]phenyl] acetate
CID 27829318
[4-[(1S,2S,6R,7S)-4-(4-chlorophenyl)-3,5-dioxo-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-7-carbonyl]phenyl] acetate
CID 26885900
[4-[(1R,2S,6R,7R)-4-(4-chlorophenyl)-3,5-dioxo-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-7-carbonyl]phenyl] acetate
CID 40955840
7-(4-methoxybenzoyl)-4-naphthalen-2-yl-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione
CID 3832644
[4-[(1R,2S,6R,7S)-4-(3-fluorophenyl)-3,5-dioxo-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-7-carbonyl]phenyl] acetate
CID 41015554
4-(4-fluorophenyl)-3,5-dioxo-N-phenyl-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-7-carboxamide
CID 4689043

Frequently Asked Questions

What is the IUPAC name of 7-(4-fluorobenzoyl)-4-(4-methylphenyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione?
The IUPAC name of 7-(4-fluorobenzoyl)-4-(4-methylphenyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione (CID 5132050) is 7-(4-fluorobenzoyl)-4-(4-methylphenyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione.
What is the SMILES notation for 7-(4-fluorobenzoyl)-4-(4-methylphenyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione?
The canonical SMILES for 7-(4-fluorobenzoyl)-4-(4-methylphenyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione is Cc1ccc(N2C(=O)C3C(C2=O)C(C(=O)c2ccc(F)cc2)N2N=CC=CC32)cc1.
What is the InChIKey of 7-(4-fluorobenzoyl)-4-(4-methylphenyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione?
The InChIKey is ARZGQVJZXWLCSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN3O3/c1-13-4-10-16(11-5-13)26-22(29)18-17-3-2-12-25-27(17)20(19(18)23(26)30)21(28)14-6-8-15(24)9-7-14/h2-12,17-20H,1H3.
What are the key properties of 7-(4-fluorobenzoyl)-4-(4-methylphenyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione?
7-(4-fluorobenzoyl)-4-(4-methylphenyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione has a molecular weight of 403.41 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-fluorobenzoyl)-4-(4-methylphenyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione is sourced from PubChem (CID 5132050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).