[(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2,6-difluoro-3-methylphenyl)methanone

C16H19F2NO3 — CID 56875020

IUPAC[(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2,6-difluoro-3-methylphenyl)methanone
SMILESCc1ccc(F)c(C(=O)N2C[C@H]3C[C@H](O)[C@@H](O)C[C@H]3C2)c1F
InChIInChI=1S/C16H19F2NO3/c1-8-2-3-11(17)14(15(8)18)16(22)19-6-9-4-12(20)13(21)5-10(9)7-19/h2-3,9-10,12-13,20-21H,4-7H2,1H3/t9-,10+,12-,13-/m0/s1
InChIKeyWMZQLFOYLGRKJQ-LFSVMHDDSA-N
MW311.33 g/mol
LogP1.48
Rot. Bonds1

About [(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2,6-difluoro-3-methylphenyl)methanone

[(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2,6-difluoro-3-methylphenyl)methanone (PubChem CID 56875020) has the molecular formula C16H19F2NO3 and a molecular weight of 311.33 g/mol. Its IUPAC name is [(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2,6-difluoro-3-methylphenyl)methanone.

Molecular Properties

Compound Name[(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2,6-difluoro-3-methylphenyl)methanone
PubChem CID56875020
Molecular FormulaC16H19F2NO3
Molecular Weight311.33 g/mol
Exact Mass311.13
IUPAC Name[(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2,6-difluoro-3-methylphenyl)methanone
SMILESCc1ccc(F)c(C(=O)N2C[C@H]3C[C@H](O)[C@@H](O)C[C@H]3C2)c1F
InChIInChI=1S/C16H19F2NO3/c1-8-2-3-11(17)14(15(8)18)16(22)19-6-9-4-12(20)13(21)5-10(9)7-19/h2-3,9-10,12-13,20-21H,4-7H2,1H3/t9-,10+,12-,13-/m0/s1
InChIKeyWMZQLFOYLGRKJQ-LFSVMHDDSA-N
XLogP1.48
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.33
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2,6-difluoro-3-methylphenyl)methanone with MolForge

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Related Compounds

(2,6-difluoro-3-methylphenyl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 82816607
(3-amino-5-methylpiperidin-1-yl)-(2,6-difluoro-3-methylphenyl)methanone
CID 82816396
[(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-(2,6-difluoro-3-methylphenyl)methanone
CID 56869344
(3-aminopyrrolidin-1-yl)-(2,6-difluoro-3-methylphenyl)methanone
CID 82815863
(2,6-difluoro-3-methylphenyl)-(3-hydroxy-3-methylazetidin-1-yl)methanone
CID 82816459
(2,6-difluoro-3-methylphenyl)-piperazin-1-ylmethanone
CID 82814419
1-(2,6-difluoro-3-methylbenzoyl)piperidine-4-carbothioamide
CID 82815172
(3-chloro-4-methylpiperidin-1-yl)-(2,6-difluoro-3-methylphenyl)methanone
CID 102961430
1-(2,6-difluoro-3-methylbenzoyl)-3-methylpiperidin-4-one
CID 114499849
(3-cyclopropyl-3-hydroxyazetidin-1-yl)-(2,6-difluoro-3-methylphenyl)methanone
CID 82815485
4-(2,6-difluoro-3-methylbenzoyl)morpholine-2-carbonitrile
CID 82814599
2-[4-(2,6-difluoro-3-methylbenzoyl)morpholin-2-yl]acetic acid
CID 82798384

Frequently Asked Questions

What is the IUPAC name of [(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2,6-difluoro-3-methylphenyl)methanone?
The IUPAC name of [(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2,6-difluoro-3-methylphenyl)methanone (CID 56875020) is [(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2,6-difluoro-3-methylphenyl)methanone.
What is the SMILES notation for [(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2,6-difluoro-3-methylphenyl)methanone?
The canonical SMILES for [(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2,6-difluoro-3-methylphenyl)methanone is Cc1ccc(F)c(C(=O)N2C[C@H]3C[C@H](O)[C@@H](O)C[C@H]3C2)c1F.
What is the InChIKey of [(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2,6-difluoro-3-methylphenyl)methanone?
The InChIKey is WMZQLFOYLGRKJQ-LFSVMHDDSA-N. The full InChI is InChI=1S/C16H19F2NO3/c1-8-2-3-11(17)14(15(8)18)16(22)19-6-9-4-12(20)13(21)5-10(9)7-19/h2-3,9-10,12-13,20-21H,4-7H2,1H3/t9-,10+,12-,13-/m0/s1.
What are the key properties of [(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2,6-difluoro-3-methylphenyl)methanone?
[(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2,6-difluoro-3-methylphenyl)methanone has a molecular weight of 311.33 g/mol, XLogP of 1.48, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2,6-difluoro-3-methylphenyl)methanone is sourced from PubChem (CID 56875020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).