4-(4-fluorophenyl)-3,5-dioxo-N-phenyl-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-7-carboxamide

C22H17FN4O3 — CID 4689043

IUPAC4-(4-fluorophenyl)-3,5-dioxo-N-phenyl-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-7-carboxamide
SMILESO=C(Nc1ccccc1)C1C2C(=O)N(c3ccc(F)cc3)C(=O)C2C2C=CC=NN21
InChIInChI=1S/C22H17FN4O3/c23-13-8-10-15(11-9-13)26-21(29)17-16-7-4-12-24-27(16)19(18(17)22(26)30)20(28)25-14-5-2-1-3-6-14/h1-12,16-19H,(H,25,28)
InChIKeyVWBWVZNARLZMOM-UHFFFAOYSA-N
MW404.40 g/mol
LogP2.18
Rot. Bonds3

About 4-(4-fluorophenyl)-3,5-dioxo-N-phenyl-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-7-carboxamide

4-(4-fluorophenyl)-3,5-dioxo-N-phenyl-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-7-carboxamide (PubChem CID 4689043) has the molecular formula C22H17FN4O3 and a molecular weight of 404.40 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-3,5-dioxo-N-phenyl-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-7-carboxamide.

Molecular Properties

Compound Name4-(4-fluorophenyl)-3,5-dioxo-N-phenyl-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-7-carboxamide
PubChem CID4689043
Molecular FormulaC22H17FN4O3
Molecular Weight404.40 g/mol
Exact Mass404.13
IUPAC Name4-(4-fluorophenyl)-3,5-dioxo-N-phenyl-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-7-carboxamide
SMILESO=C(Nc1ccccc1)C1C2C(=O)N(c3ccc(F)cc3)C(=O)C2C2C=CC=NN21
InChIInChI=1S/C22H17FN4O3/c23-13-8-10-15(11-9-13)26-21(29)17-16-7-4-12-24-27(16)19(18(17)22(26)30)20(28)25-14-5-2-1-3-6-14/h1-12,16-19H,(H,25,28)
InChIKeyVWBWVZNARLZMOM-UHFFFAOYSA-N
XLogP2.18
TPSA82.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.40
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(4-fluorophenyl)-3,5-dioxo-N-phenyl-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-7-carboxamide with MolForge

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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
4-(4-bromophenyl)-N-(4-chlorophenyl)-3,5-dioxo-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-7-carboxamide
CID 3797377
4-naphthalen-1-yl-3,5-dioxo-N-phenyl-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-7-carboxamide
CID 3391926
(1S,2S,6R,7S)-N-(4-chlorophenyl)-4-naphthalen-2-yl-3,5-dioxo-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-7-carboxamide
CID 92509063
(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
7-(4-fluorobenzoyl)-4-(4-methylphenyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione
CID 5132050
(1R,2R,6R,7S)-N-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-3,5-dioxo-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-7-carboxamide
CID 124894873
(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
[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
N-(4-chlorophenyl)-14-(4-fluorophenyl)-13,15-dioxo-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide
CID 3811635
(1S,2S,6R,7S)-4-(4-bromophenyl)-7-(2,2-dimethylpropanoyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione
CID 26885901

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-3,5-dioxo-N-phenyl-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-7-carboxamide?
The IUPAC name of 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) is 4-(4-fluorophenyl)-3,5-dioxo-N-phenyl-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-7-carboxamide.
What is the SMILES notation for 4-(4-fluorophenyl)-3,5-dioxo-N-phenyl-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-7-carboxamide?
The canonical SMILES for 4-(4-fluorophenyl)-3,5-dioxo-N-phenyl-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-7-carboxamide is O=C(Nc1ccccc1)C1C2C(=O)N(c3ccc(F)cc3)C(=O)C2C2C=CC=NN21.
What is the InChIKey of 4-(4-fluorophenyl)-3,5-dioxo-N-phenyl-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-7-carboxamide?
The InChIKey is VWBWVZNARLZMOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN4O3/c23-13-8-10-15(11-9-13)26-21(29)17-16-7-4-12-24-27(16)19(18(17)22(26)30)20(28)25-14-5-2-1-3-6-14/h1-12,16-19H,(H,25,28).
What are the key properties of 4-(4-fluorophenyl)-3,5-dioxo-N-phenyl-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-7-carboxamide?
4-(4-fluorophenyl)-3,5-dioxo-N-phenyl-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-7-carboxamide has a molecular weight of 404.40 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-3,5-dioxo-N-phenyl-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-7-carboxamide is sourced from PubChem (CID 4689043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).