(3aS,5R,7aS)-2-(5-fluoro-2-methylphenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C16H18FNO2 — CID 11890740

IUPAC(3aS,5R,7aS)-2-(5-fluoro-2-methylphenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCc1ccc(F)cc1N1C(=O)[C@H]2CC[C@@H](C)C[C@@H]2C1=O
InChIInChI=1S/C16H18FNO2/c1-9-3-6-12-13(7-9)16(20)18(15(12)19)14-8-11(17)5-4-10(14)2/h4-5,8-9,12-13H,3,6-7H2,1-2H3/t9-,12+,13+/m1/s1
InChIKeySXKBVWAZELLUNF-ICCXJUOJSA-N
MW275.32 g/mol
LogP3.06
Rot. Bonds1

About (3aS,5R,7aS)-2-(5-fluoro-2-methylphenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

(3aS,5R,7aS)-2-(5-fluoro-2-methylphenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 11890740) has the molecular formula C16H18FNO2 and a molecular weight of 275.32 g/mol. Its IUPAC name is (3aS,5R,7aS)-2-(5-fluoro-2-methylphenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,5R,7aS)-2-(5-fluoro-2-methylphenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID11890740
Molecular FormulaC16H18FNO2
Molecular Weight275.32 g/mol
Exact Mass275.13
IUPAC Name(3aS,5R,7aS)-2-(5-fluoro-2-methylphenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCc1ccc(F)cc1N1C(=O)[C@H]2CC[C@@H](C)C[C@@H]2C1=O
InChIInChI=1S/C16H18FNO2/c1-9-3-6-12-13(7-9)16(20)18(15(12)19)14-8-11(17)5-4-10(14)2/h4-5,8-9,12-13H,3,6-7H2,1-2H3/t9-,12+,13+/m1/s1
InChIKeySXKBVWAZELLUNF-ICCXJUOJSA-N
XLogP3.06
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.32
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,5R,7aS)-2-(5-fluoro-2-methylphenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of (3aS,5R,7aS)-2-(5-fluoro-2-methylphenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 11890740) is (3aS,5R,7aS)-2-(5-fluoro-2-methylphenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,5R,7aS)-2-(5-fluoro-2-methylphenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,5R,7aS)-2-(5-fluoro-2-methylphenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is Cc1ccc(F)cc1N1C(=O)[C@H]2CC[C@@H](C)C[C@@H]2C1=O.
What is the InChIKey of (3aS,5R,7aS)-2-(5-fluoro-2-methylphenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is SXKBVWAZELLUNF-ICCXJUOJSA-N. The full InChI is InChI=1S/C16H18FNO2/c1-9-3-6-12-13(7-9)16(20)18(15(12)19)14-8-11(17)5-4-10(14)2/h4-5,8-9,12-13H,3,6-7H2,1-2H3/t9-,12+,13+/m1/s1.
What are the key properties of (3aS,5R,7aS)-2-(5-fluoro-2-methylphenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
(3aS,5R,7aS)-2-(5-fluoro-2-methylphenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 275.32 g/mol, XLogP of 3.06, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5R,7aS)-2-(5-fluoro-2-methylphenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 11890740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).