(3aS,7aR)-2-(2-amino-5-fluorophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C14H13FN2O2 — CID 104963234

IUPAC(3aS,7aR)-2-(2-amino-5-fluorophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESNc1ccc(F)cc1N1C(=O)[C@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C14H13FN2O2/c15-8-5-6-11(16)12(7-8)17-13(18)9-3-1-2-4-10(9)14(17)19/h1-2,5-7,9-10H,3-4,16H2/t9-,10+
InChIKeyRSRQWFZADRTNTI-AOOOYVTPSA-N
MW260.27 g/mol
LogP1.86
Rot. Bonds1

About (3aS,7aR)-2-(2-amino-5-fluorophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aS,7aR)-2-(2-amino-5-fluorophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 104963234) has the molecular formula C14H13FN2O2 and a molecular weight of 260.27 g/mol. Its IUPAC name is (3aS,7aR)-2-(2-amino-5-fluorophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,7aR)-2-(2-amino-5-fluorophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID104963234
Molecular FormulaC14H13FN2O2
Molecular Weight260.27 g/mol
Exact Mass260.10
IUPAC Name(3aS,7aR)-2-(2-amino-5-fluorophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESNc1ccc(F)cc1N1C(=O)[C@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C14H13FN2O2/c15-8-5-6-11(16)12(7-8)17-13(18)9-3-1-2-4-10(9)14(17)19/h1-2,5-7,9-10H,3-4,16H2/t9-,10+
InChIKeyRSRQWFZADRTNTI-AOOOYVTPSA-N
XLogP1.86
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.27
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-bromo-4-fluorophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 43119457
(3aS,7aR)-2-(3-aminonaphthalen-2-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 14171658
1-(2-amino-5-fluorophenyl)-3-methylpyrrolidine-2,5-dione
CID 63257947
3-(2,5-difluorophenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 3739005
1-(2-amino-4-fluorophenyl)-3,4-dimethylpyrrolidine-2,5-dione
CID 103499448
(3aR,7aS)-2-(2-amino-5-chlorophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 30121995
(3aR,7aS)-2-(2,4-difluorophenyl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 6922506
2-(2-sulfanylphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 59164668
2-(4-chloro-2-hydroxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 2900372
2-(4-chloro-3-fluorophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 4622011
2-(3-fluoro-4-hydroxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 64782040
(3aR,7aS)-2-(4-chloro-2-hydroxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 715226

Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-2-(2-amino-5-fluorophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aS,7aR)-2-(2-amino-5-fluorophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 104963234) is (3aS,7aR)-2-(2-amino-5-fluorophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,7aR)-2-(2-amino-5-fluorophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,7aR)-2-(2-amino-5-fluorophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is Nc1ccc(F)cc1N1C(=O)[C@H]2CC=CC[C@H]2C1=O.
What is the InChIKey of (3aS,7aR)-2-(2-amino-5-fluorophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is RSRQWFZADRTNTI-AOOOYVTPSA-N. The full InChI is InChI=1S/C14H13FN2O2/c15-8-5-6-11(16)12(7-8)17-13(18)9-3-1-2-4-10(9)14(17)19/h1-2,5-7,9-10H,3-4,16H2/t9-,10+.
What are the key properties of (3aS,7aR)-2-(2-amino-5-fluorophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aS,7aR)-2-(2-amino-5-fluorophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 260.27 g/mol, XLogP of 1.86, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-2-(2-amino-5-fluorophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 104963234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).