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

C23H20FNO4 — CID 6589740

IUPAC(1S,2S,6S,7S)-4-[4-[2-(4-fluorophenyl)-2-oxoethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESO=C(COc1ccc(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)cc1)c1ccc(F)cc1
InChIInChI=1S/C23H20FNO4/c24-16-5-3-13(4-6-16)19(26)12-29-18-9-7-17(8-10-18)25-22(27)20-14-1-2-15(11-14)21(20)23(25)28/h3-10,14-15,20-21H,1-2,11-12H2/t14-,15-,20-,21-/m0/s1
InChIKeyXSVNMJMGBSKCFP-PBFVBANWSA-N
MW393.41 g/mol
LogP3.62
Rot. Bonds5

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

(1S,2S,6S,7S)-4-[4-[2-(4-fluorophenyl)-2-oxoethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 6589740) has the molecular formula C23H20FNO4 and a molecular weight of 393.41 g/mol. Its IUPAC name is (1S,2S,6S,7S)-4-[4-[2-(4-fluorophenyl)-2-oxoethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name(1S,2S,6S,7S)-4-[4-[2-(4-fluorophenyl)-2-oxoethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID6589740
Molecular FormulaC23H20FNO4
Molecular Weight393.41 g/mol
Exact Mass393.14
IUPAC Name(1S,2S,6S,7S)-4-[4-[2-(4-fluorophenyl)-2-oxoethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESO=C(COc1ccc(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)cc1)c1ccc(F)cc1
InChIInChI=1S/C23H20FNO4/c24-16-5-3-13(4-6-16)19(26)12-29-18-9-7-17(8-10-18)25-22(27)20-14-1-2-15(11-14)21(20)23(25)28/h3-10,14-15,20-21H,1-2,11-12H2/t14-,15-,20-,21-/m0/s1
InChIKeyXSVNMJMGBSKCFP-PBFVBANWSA-N
XLogP3.62
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.41
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3aR,4S,7R,7aS)-2-(4-((E)-3-(4-methoxyphenyl)acryloyl)phenyl)-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione (7a)
CID 126842602
2-[2-(2-oxo-2-phenylethoxy)phenyl]-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione
CID 3705698
2-{2-[2-(4-methoxyphenyl)-2-oxoethoxy]phenyl}-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione
CID 2918131
1-[4-[2-(4-Fluorophenyl)-2-oxoethoxy]-2-methylphenyl]pyrrolidine-2,5-dione
CID 1248600
2-[4-(2-oxo-2-phenylethoxy)phenyl]-1H-isoindole-1,3(2H)-dione
CID 1325000
3-(1,3-dioxooctahydro-2H-4,7-methanoisoindol-2-yl)-N-(4-methoxyphenyl)benzamide
CID 2930631
4-(1,3-dioxooctahydro-2H-4,7-methanoisoindol-2-yl)phenyl furan-2-carboxylate
CID 2937352
2-[2-[2-(4-Fluorophenyl)-2-oxoethoxy]phenyl]-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 2917589
2-{4-[2-(4-fluorophenyl)-2-oxoethoxy]phenyl}-5-methyl-3a,4,7,7a-tetrahydro-1H-isoindole-1,3(2H)-dione
CID 2918055
2-{2-[2-(4-fluorophenyl)-2-oxoethoxy]phenyl}hexahydro-1H-4,7-methanoisoindole-1,3(2H)-dione
CID 2918607
2-{2-[2-(4-fluorophenyl)-2-oxoethoxy]phenyl}hexahydro-1H-isoindole-1,3(2H)-dione
CID 2918995
2-[3-[2-(4-Fluorophenyl)-2-oxoethoxy]phenyl]-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 2919171

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6S,7S)-4-[4-[2-(4-fluorophenyl)-2-oxoethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of (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) is (1S,2S,6S,7S)-4-[4-[2-(4-fluorophenyl)-2-oxoethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for (1S,2S,6S,7S)-4-[4-[2-(4-fluorophenyl)-2-oxoethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for (1S,2S,6S,7S)-4-[4-[2-(4-fluorophenyl)-2-oxoethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is O=C(COc1ccc(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)cc1)c1ccc(F)cc1.
What is the InChIKey of (1S,2S,6S,7S)-4-[4-[2-(4-fluorophenyl)-2-oxoethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is XSVNMJMGBSKCFP-PBFVBANWSA-N. The full InChI is InChI=1S/C23H20FNO4/c24-16-5-3-13(4-6-16)19(26)12-29-18-9-7-17(8-10-18)25-22(27)20-14-1-2-15(11-14)21(20)23(25)28/h3-10,14-15,20-21H,1-2,11-12H2/t14-,15-,20-,21-/m0/s1.
What are the key properties of (1S,2S,6S,7S)-4-[4-[2-(4-fluorophenyl)-2-oxoethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
(1S,2S,6S,7S)-4-[4-[2-(4-fluorophenyl)-2-oxoethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 393.41 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6S,7S)-4-[4-[2-(4-fluorophenyl)-2-oxoethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 6589740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).