(1S,2S,6R,7R)-4-[2-[2-(4-fluorophenyl)-2-oxoethoxy]-4-nitrophenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

C23H19FN2O6 — CID 28958327

IUPAC(1S,2S,6R,7R)-4-[2-[2-(4-fluorophenyl)-2-oxoethoxy]-4-nitrophenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESO=C(COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C1=O)c1ccc(F)cc1
InChIInChI=1S/C23H19FN2O6/c24-15-5-3-12(4-6-15)18(27)11-32-19-10-16(26(30)31)7-8-17(19)25-22(28)20-13-1-2-14(9-13)21(20)23(25)29/h3-8,10,13-14,20-21H,1-2,9,11H2/t13-,14+,20-,21+
InChIKeyWYBHGXSQTYKGNI-BAEXCKCRSA-N
MW438.41 g/mol
LogP3.53
Rot. Bonds6

About (1S,2S,6R,7R)-4-[2-[2-(4-fluorophenyl)-2-oxoethoxy]-4-nitrophenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

(1S,2S,6R,7R)-4-[2-[2-(4-fluorophenyl)-2-oxoethoxy]-4-nitrophenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 28958327) has the molecular formula C23H19FN2O6 and a molecular weight of 438.41 g/mol. Its IUPAC name is (1S,2S,6R,7R)-4-[2-[2-(4-fluorophenyl)-2-oxoethoxy]-4-nitrophenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name(1S,2S,6R,7R)-4-[2-[2-(4-fluorophenyl)-2-oxoethoxy]-4-nitrophenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID28958327
Molecular FormulaC23H19FN2O6
Molecular Weight438.41 g/mol
Exact Mass438.12
IUPAC Name(1S,2S,6R,7R)-4-[2-[2-(4-fluorophenyl)-2-oxoethoxy]-4-nitrophenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESO=C(COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C1=O)c1ccc(F)cc1
InChIInChI=1S/C23H19FN2O6/c24-15-5-3-12(4-6-15)18(27)11-32-19-10-16(26(30)31)7-8-17(19)25-22(28)20-13-1-2-14(9-13)21(20)23(25)29/h3-8,10,13-14,20-21H,1-2,9,11H2/t13-,14+,20-,21+
InChIKeyWYBHGXSQTYKGNI-BAEXCKCRSA-N
XLogP3.53
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.41
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

Analyze (1S,2S,6R,7R)-4-[2-[2-(4-fluorophenyl)-2-oxoethoxy]-4-nitrophenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,2S,6R,7R)-4-[2-[2-oxo-2-(4-phenylphenyl)ethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 41039080
(1S,2S,6S,7S)-4-[4-[2-(4-fluorophenyl)-2-oxoethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 6589740
[2-(4-nitrophenyl)-2-oxoethyl] 4-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 11880442
[2-(4-nitrophenyl)-2-oxoethyl] 4-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]cyclohexane-1-carboxylate
CID 98278503
2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-4-nitrobenzoic acid
CID 2925044
(1R,2S,6S,7R,8S,10S)-4-[2-[2-(4-fluorophenyl)-2-oxoethoxy]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98124150
methyl 2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-4-nitrobenzoate
CID 50904632
methyl 2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-4-nitrobenzoate
CID 6595687
(1S,2S,6S,7S)-4-[2-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 6595516
(3aS,7aS)-2-[2-[2-(4-fluorophenyl)-2-oxoethoxy]phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 2292884
[2-(4-nitrophenyl)-2-oxoethyl] (2R)-2-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbutanoate
CID 11871277
[4-[2-[2-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenoxy]acetyl]phenyl] furan-2-carboxylate
CID 124719433

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,7R)-4-[2-[2-(4-fluorophenyl)-2-oxoethoxy]-4-nitrophenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of (1S,2S,6R,7R)-4-[2-[2-(4-fluorophenyl)-2-oxoethoxy]-4-nitrophenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (CID 28958327) is (1S,2S,6R,7R)-4-[2-[2-(4-fluorophenyl)-2-oxoethoxy]-4-nitrophenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for (1S,2S,6R,7R)-4-[2-[2-(4-fluorophenyl)-2-oxoethoxy]-4-nitrophenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for (1S,2S,6R,7R)-4-[2-[2-(4-fluorophenyl)-2-oxoethoxy]-4-nitrophenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is O=C(COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C1=O)c1ccc(F)cc1.
What is the InChIKey of (1S,2S,6R,7R)-4-[2-[2-(4-fluorophenyl)-2-oxoethoxy]-4-nitrophenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is WYBHGXSQTYKGNI-BAEXCKCRSA-N. The full InChI is InChI=1S/C23H19FN2O6/c24-15-5-3-12(4-6-15)18(27)11-32-19-10-16(26(30)31)7-8-17(19)25-22(28)20-13-1-2-14(9-13)21(20)23(25)29/h3-8,10,13-14,20-21H,1-2,9,11H2/t13-,14+,20-,21+.
What are the key properties of (1S,2S,6R,7R)-4-[2-[2-(4-fluorophenyl)-2-oxoethoxy]-4-nitrophenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
(1S,2S,6R,7R)-4-[2-[2-(4-fluorophenyl)-2-oxoethoxy]-4-nitrophenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 438.41 g/mol, XLogP of 3.53, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,7R)-4-[2-[2-(4-fluorophenyl)-2-oxoethoxy]-4-nitrophenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 28958327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).