4-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(3-fluorophenyl)benzamide

C22H17FN2O3 — CID 45270654

IUPAC4-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(3-fluorophenyl)benzamide
SMILESO=C(Nc1cccc(F)c1)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3C2)cc1
InChIInChI=1S/C22H17FN2O3/c23-15-2-1-3-16(11-15)24-20(26)12-6-8-17(9-7-12)25-21(27)18-13-4-5-14(10-13)19(18)22(25)28/h1-9,11,13-14,18-19H,10H2,(H,24,26)/t13-,14+,18-,19+
InChIKeyGFJNZKSBXZXYHT-SLDRDFCHSA-N
MW376.39 g/mol
LogP3.39
Rot. Bonds3

About 4-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(3-fluorophenyl)benzamide

4-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(3-fluorophenyl)benzamide (PubChem CID 45270654) has the molecular formula C22H17FN2O3 and a molecular weight of 376.39 g/mol. Its IUPAC name is 4-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(3-fluorophenyl)benzamide.

Molecular Properties

Compound Name4-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(3-fluorophenyl)benzamide
PubChem CID45270654
Molecular FormulaC22H17FN2O3
Molecular Weight376.39 g/mol
Exact Mass376.12
IUPAC Name4-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(3-fluorophenyl)benzamide
SMILESO=C(Nc1cccc(F)c1)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3C2)cc1
InChIInChI=1S/C22H17FN2O3/c23-15-2-1-3-16(11-15)24-20(26)12-6-8-17(9-7-12)25-21(27)18-13-4-5-14(10-13)19(18)22(25)28/h1-9,11,13-14,18-19H,10H2,(H,24,26)/t13-,14+,18-,19+
InChIKeyGFJNZKSBXZXYHT-SLDRDFCHSA-N
XLogP3.39
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.39
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]benzamide
CID 124775313
4-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[4-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]benzamide
CID 98119155
N-[3-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]benzamide
CID 1216930
N-[3-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]benzamide
CID 23306487
N-[3-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]benzamide
CID 7117751
N-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-4-methylbenzamide
CID 2931711
N-(3,4-dimethylphenyl)-4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide
CID 23306501
N-(3-fluorophenyl)-4-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzamide
CID 727118
4-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[4-[3-[4-[[4-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoyl]amino]phenoxy]phenoxy]phenyl]benzamide
CID 99651937
N-(4-fluorophenyl)-4-(3-methylidene-5-oxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzamide
CID 89121245
N-(2,6-dimethylphenyl)-4-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide
CID 7409758
4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(2-hydroxyphenyl)benzamide
CID 124715550

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(3-fluorophenyl)benzamide?
The IUPAC name of 4-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(3-fluorophenyl)benzamide (CID 45270654) is 4-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(3-fluorophenyl)benzamide.
What is the SMILES notation for 4-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(3-fluorophenyl)benzamide?
The canonical SMILES for 4-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(3-fluorophenyl)benzamide is O=C(Nc1cccc(F)c1)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3C2)cc1.
What is the InChIKey of 4-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(3-fluorophenyl)benzamide?
The InChIKey is GFJNZKSBXZXYHT-SLDRDFCHSA-N. The full InChI is InChI=1S/C22H17FN2O3/c23-15-2-1-3-16(11-15)24-20(26)12-6-8-17(9-7-12)25-21(27)18-13-4-5-14(10-13)19(18)22(25)28/h1-9,11,13-14,18-19H,10H2,(H,24,26)/t13-,14+,18-,19+.
What are the key properties of 4-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(3-fluorophenyl)benzamide?
4-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(3-fluorophenyl)benzamide has a molecular weight of 376.39 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(3-fluorophenyl)benzamide is sourced from PubChem (CID 45270654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).