(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

C22H16FN3O3 — CID 51900853

IUPAC(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
SMILESO=C(c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]2[C@@H]2C=CC=NN12
InChIInChI=1S/C22H16FN3O3/c23-14-8-10-15(11-9-14)25-21(28)17-16-7-4-12-24-26(16)19(18(17)22(25)29)20(27)13-5-2-1-3-6-13/h1-12,16-19H/t16-,17+,18+,19-/m0/s1
InChIKeyWYZMKIMQDZKCOS-MANSERQUSA-N
MW389.39 g/mol
LogP2.42
Rot. Bonds3

About (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

(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 (PubChem CID 51900853) has the molecular formula C22H16FN3O3 and a molecular weight of 389.39 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID51900853
Molecular FormulaC22H16FN3O3
Molecular Weight389.39 g/mol
Exact Mass389.12
IUPAC Name(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
SMILESO=C(c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]2[C@@H]2C=CC=NN12
InChIInChI=1S/C22H16FN3O3/c23-14-8-10-15(11-9-14)25-21(28)17-16-7-4-12-24-26(16)19(18(17)22(25)29)20(27)13-5-2-1-3-6-13/h1-12,16-19H/t16-,17+,18+,19-/m0/s1
InChIKeyWYZMKIMQDZKCOS-MANSERQUSA-N
XLogP2.42
TPSA70.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.39
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

7-(4-fluorobenzoyl)-4-(4-methylphenyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione
CID 5132050
(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
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
(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
(1R,2S,6S,7S)-4-(1,3-benzodioxol-5-yl)-7-benzoyl-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione
CID 98453031
(1S,2R,6R,7S)-7-benzoyl-4-[2-(trifluoromethyl)phenyl]-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione
CID 100883535
(1R,2R,6S,7R)-7-benzoyl-4-(2-methoxyphenyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione
CID 27787191
(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-(4-acetylphenyl)-7-(4-methoxybenzoyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione
CID 3627725
(1R,2R,6S,7R)-7-benzoyl-4-ethyl-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione
CID 124924742

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]2[C@@H]2C=CC=NN12.
What is the InChIKey of (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?
The InChIKey is WYZMKIMQDZKCOS-MANSERQUSA-N. The full InChI is InChI=1S/C22H16FN3O3/c23-14-8-10-15(11-9-14)25-21(28)17-16-7-4-12-24-26(16)19(18(17)22(25)29)20(27)13-5-2-1-3-6-13/h1-12,16-19H/t16-,17+,18+,19-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 389.39 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 51900853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).