(3aR,5R,7aR)-2-(4-fluorophenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C20H18FNO2 — CID 92539798

IUPAC(3aR,5R,7aR)-2-(4-fluorophenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C1[C@@H]2CC[C@@H](c3ccccc3)C[C@H]2C(=O)N1c1ccc(F)cc1
InChIInChI=1S/C20H18FNO2/c21-15-7-9-16(10-8-15)22-19(23)17-11-6-14(12-18(17)20(22)24)13-4-2-1-3-5-13/h1-5,7-10,14,17-18H,6,11-12H2/t14-,17-,18-/m1/s1
InChIKeySMDZYQJWXPSKRL-ZTFGCOKTSA-N
MW323.37 g/mol
LogP3.90
Rot. Bonds2

About (3aR,5R,7aR)-2-(4-fluorophenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

(3aR,5R,7aR)-2-(4-fluorophenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 92539798) has the molecular formula C20H18FNO2 and a molecular weight of 323.37 g/mol. Its IUPAC name is (3aR,5R,7aR)-2-(4-fluorophenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,5R,7aR)-2-(4-fluorophenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID92539798
Molecular FormulaC20H18FNO2
Molecular Weight323.37 g/mol
Exact Mass323.13
IUPAC Name(3aR,5R,7aR)-2-(4-fluorophenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C1[C@@H]2CC[C@@H](c3ccccc3)C[C@H]2C(=O)N1c1ccc(F)cc1
InChIInChI=1S/C20H18FNO2/c21-15-7-9-16(10-8-15)22-19(23)17-11-6-14(12-18(17)20(22)24)13-4-2-1-3-5-13/h1-5,7-10,14,17-18H,6,11-12H2/t14-,17-,18-/m1/s1
InChIKeySMDZYQJWXPSKRL-ZTFGCOKTSA-N
XLogP3.90
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-iodophenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 19644855
2-(4-hydroxyphenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 59164706
(3aS,5R,7aR)-2-(4-chlorophenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 100807704
(3aR,5R,7aS)-2-(4-bromophenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 7298155
(3aS,5R,7aR)-2-(4-methoxyphenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 92543020
2-(4-methoxyphenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 3344966
(3aR,5R,7aS)-2-(3,4-dichlorophenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 7298147
[(2S)-4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl] 4-[(3aR,5S,7aS)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 98319636
(3aR,5R,7aR)-2-(4-fluorophenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 7218108
[2-(4-fluorophenyl)-2-oxoethyl] 3-[(3aS,5S,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 100808337
(3aS,5R,7aR)-2-(2-methoxyphenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 11894363
propyl 4-(1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate
CID 19644834

Frequently Asked Questions

What is the IUPAC name of (3aR,5R,7aR)-2-(4-fluorophenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of (3aR,5R,7aR)-2-(4-fluorophenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 92539798) is (3aR,5R,7aR)-2-(4-fluorophenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,5R,7aR)-2-(4-fluorophenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,5R,7aR)-2-(4-fluorophenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is O=C1[C@@H]2CC[C@@H](c3ccccc3)C[C@H]2C(=O)N1c1ccc(F)cc1.
What is the InChIKey of (3aR,5R,7aR)-2-(4-fluorophenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is SMDZYQJWXPSKRL-ZTFGCOKTSA-N. The full InChI is InChI=1S/C20H18FNO2/c21-15-7-9-16(10-8-15)22-19(23)17-11-6-14(12-18(17)20(22)24)13-4-2-1-3-5-13/h1-5,7-10,14,17-18H,6,11-12H2/t14-,17-,18-/m1/s1.
What are the key properties of (3aR,5R,7aR)-2-(4-fluorophenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
(3aR,5R,7aR)-2-(4-fluorophenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 323.37 g/mol, XLogP of 3.90, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,7aR)-2-(4-fluorophenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 92539798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).