(3aS,7aS)-2-[3-(3-fluorophenyl)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C17H18FNO2 — CID 98572846

IUPAC(3aS,7aS)-2-[3-(3-fluorophenyl)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1[C@H]2CC=CC[C@@H]2C(=O)N1CCCc1cccc(F)c1
InChIInChI=1S/C17H18FNO2/c18-13-7-3-5-12(11-13)6-4-10-19-16(20)14-8-1-2-9-15(14)17(19)21/h1-3,5,7,11,14-15H,4,6,8-10H2/t14-,15-/m0/s1
InChIKeyUOWHQEWLLGBUBA-GJZGRUSLSA-N
MW287.33 g/mol
LogP2.71
Rot. Bonds4

About (3aS,7aS)-2-[3-(3-fluorophenyl)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aS,7aS)-2-[3-(3-fluorophenyl)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 98572846) has the molecular formula C17H18FNO2 and a molecular weight of 287.33 g/mol. Its IUPAC name is (3aS,7aS)-2-[3-(3-fluorophenyl)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,7aS)-2-[3-(3-fluorophenyl)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID98572846
Molecular FormulaC17H18FNO2
Molecular Weight287.33 g/mol
Exact Mass287.13
IUPAC Name(3aS,7aS)-2-[3-(3-fluorophenyl)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1[C@H]2CC=CC[C@@H]2C(=O)N1CCCc1cccc(F)c1
InChIInChI=1S/C17H18FNO2/c18-13-7-3-5-12(11-13)6-4-10-19-16(20)14-8-1-2-9-15(14)17(19)21/h1-3,5,7,11,14-15H,4,6,8-10H2/t14-,15-/m0/s1
InChIKeyUOWHQEWLLGBUBA-GJZGRUSLSA-N
XLogP2.71
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.33
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3aS,7aS)-2-[3-(3-fluorophenyl)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione with MolForge

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Related Compounds

(3aS,7aS)-2-[[3-[[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl]phenyl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 98345775
3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-fluorophenyl)propanamide
CID 7900172
2-[4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]butyl]isoindole-1,3-dione
CID 51531398
[2-(3-fluorophenyl)-2-oxoethyl] 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 8675803
[2-(3-fluorophenyl)-2-oxoethyl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 8675806
2-[3-[4-(2,4-difluorophenyl)piperazin-1-yl]propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 10178411
(5S)-5-ethyl-3-[2-(3-fluorophenyl)ethyl]imidazolidine-2,4-dione
CID 75483628
(3aS,7aR)-2-benzyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 795274
(5R)-3-[3-(3-fluorophenyl)propyl]-7-oxa-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 97340570
3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-phenylpropyl)propanamide
CID 9449890
(3aR,7aR)-2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 7911430
4-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-phenylethyl)butanamide
CID 8835222

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-2-[3-(3-fluorophenyl)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aS,7aS)-2-[3-(3-fluorophenyl)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 98572846) is (3aS,7aS)-2-[3-(3-fluorophenyl)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,7aS)-2-[3-(3-fluorophenyl)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,7aS)-2-[3-(3-fluorophenyl)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is O=C1[C@H]2CC=CC[C@@H]2C(=O)N1CCCc1cccc(F)c1.
What is the InChIKey of (3aS,7aS)-2-[3-(3-fluorophenyl)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is UOWHQEWLLGBUBA-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H18FNO2/c18-13-7-3-5-12(11-13)6-4-10-19-16(20)14-8-1-2-9-15(14)17(19)21/h1-3,5,7,11,14-15H,4,6,8-10H2/t14-,15-/m0/s1.
What are the key properties of (3aS,7aS)-2-[3-(3-fluorophenyl)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aS,7aS)-2-[3-(3-fluorophenyl)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 287.33 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-2-[3-(3-fluorophenyl)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 98572846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).