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

C16H17F2NO2 — CID 56869344

IUPAC[(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-(2,6-difluoro-3-methylphenyl)methanone
SMILESCc1ccc(F)c(C(=O)N2C[C@@H]3[C@H](C2)[C@H]2CC[C@@H]3O2)c1F
InChIInChI=1S/C16H17F2NO2/c1-8-2-3-11(17)14(15(8)18)16(20)19-6-9-10(7-19)13-5-4-12(9)21-13/h2-3,9-10,12-13H,4-7H2,1H3/t9-,10+,12+,13-
InChIKeyOQRBEZODPLDBQP-QZHINBJYSA-N
MW293.31 g/mol
LogP2.52
Rot. Bonds1

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

[(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-(2,6-difluoro-3-methylphenyl)methanone (PubChem CID 56869344) has the molecular formula C16H17F2NO2 and a molecular weight of 293.31 g/mol. Its IUPAC name is [(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-(2,6-difluoro-3-methylphenyl)methanone.

Molecular Properties

Compound Name[(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-(2,6-difluoro-3-methylphenyl)methanone
PubChem CID56869344
Molecular FormulaC16H17F2NO2
Molecular Weight293.31 g/mol
Exact Mass293.12
IUPAC Name[(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-(2,6-difluoro-3-methylphenyl)methanone
SMILESCc1ccc(F)c(C(=O)N2C[C@@H]3[C@H](C2)[C@H]2CC[C@@H]3O2)c1F
InChIInChI=1S/C16H17F2NO2/c1-8-2-3-11(17)14(15(8)18)16(20)19-6-9-10(7-19)13-5-4-12(9)21-13/h2-3,9-10,12-13H,4-7H2,1H3/t9-,10+,12+,13-
InChIKeyOQRBEZODPLDBQP-QZHINBJYSA-N
XLogP2.52
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.31
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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Related Compounds

[(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
(2,6-difluoro-3-methylphenyl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 82816607
(3-aminopyrrolidin-1-yl)-(2,6-difluoro-3-methylphenyl)methanone
CID 82815863
(3-amino-5-methylpiperidin-1-yl)-(2,6-difluoro-3-methylphenyl)methanone
CID 82816396
(3-chloro-4-methylpiperidin-1-yl)-(2,6-difluoro-3-methylphenyl)methanone
CID 102961430
1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl-(5-amino-2-methylphenyl)methanone
CID 120636073
(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
(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

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-(2,6-difluoro-3-methylphenyl)methanone?
The IUPAC name of [(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) is [(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-(2,6-difluoro-3-methylphenyl)methanone.
What is the SMILES notation for [(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-(2,6-difluoro-3-methylphenyl)methanone?
The canonical SMILES for [(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-(2,6-difluoro-3-methylphenyl)methanone is Cc1ccc(F)c(C(=O)N2C[C@@H]3[C@H](C2)[C@H]2CC[C@@H]3O2)c1F.
What is the InChIKey of [(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-(2,6-difluoro-3-methylphenyl)methanone?
The InChIKey is OQRBEZODPLDBQP-QZHINBJYSA-N. The full InChI is InChI=1S/C16H17F2NO2/c1-8-2-3-11(17)14(15(8)18)16(20)19-6-9-10(7-19)13-5-4-12(9)21-13/h2-3,9-10,12-13H,4-7H2,1H3/t9-,10+,12+,13-.
What are the key properties of [(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-(2,6-difluoro-3-methylphenyl)methanone?
[(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-(2,6-difluoro-3-methylphenyl)methanone has a molecular weight of 293.31 g/mol, XLogP of 2.52, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-(2,6-difluoro-3-methylphenyl)methanone is sourced from PubChem (CID 56869344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).