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

C15H20N2O3 — CID 56865747

IUPAC[(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-(5-propyl-1,2-oxazol-3-yl)methanone
SMILESCCCc1cc(C(=O)N2C[C@@H]3[C@H](C2)[C@H]2CC[C@@H]3O2)no1
InChIInChI=1S/C15H20N2O3/c1-2-3-9-6-12(16-20-9)15(18)17-7-10-11(8-17)14-5-4-13(10)19-14/h6,10-11,13-14H,2-5,7-8H2,1H3/t10-,11+,13+,14-
InChIKeyTWXYZVGCKDJRDG-VWUVDNNOSA-N
MW276.34 g/mol
LogP1.88
Rot. Bonds3

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

[(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-(5-propyl-1,2-oxazol-3-yl)methanone (PubChem CID 56865747) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is [(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-(5-propyl-1,2-oxazol-3-yl)methanone.

Molecular Properties

Compound Name[(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-(5-propyl-1,2-oxazol-3-yl)methanone
PubChem CID56865747
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name[(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-(5-propyl-1,2-oxazol-3-yl)methanone
SMILESCCCc1cc(C(=O)N2C[C@@H]3[C@H](C2)[C@H]2CC[C@@H]3O2)no1
InChIInChI=1S/C15H20N2O3/c1-2-3-9-6-12(16-20-9)15(18)17-7-10-11(8-17)14-5-4-13(10)19-14/h6,10-11,13-14H,2-5,7-8H2,1H3/t10-,11+,13+,14-
InChIKeyTWXYZVGCKDJRDG-VWUVDNNOSA-N
XLogP1.88
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

[(3S,4S)-3,4-bis(hydroxymethyl)pyrrolidin-1-yl]-(5-propyl-1,2-oxazol-3-yl)methanone
CID 70728444
(4-methylpiperidin-1-yl)-(5-propyl-1,2-oxazol-3-yl)methanone
CID 22427573
morpholin-4-yl-(5-propyl-1,2-oxazol-3-yl)methanone
CID 46246353
(5-propyl-1,2-oxazol-3-yl)-[2-(trifluoromethyl)morpholin-4-yl]methanone
CID 70710534
[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(5-propyl-1,2-oxazol-3-yl)methanone
CID 72903367
(1R,2S,9R)-11-(5-propyl-1,2-oxazole-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 56868087
[(2S)-2-methylpiperidin-1-yl]-(5-propyl-1,2-oxazol-3-yl)methanone
CID 92719861
N-cyclopropyl-3-[1-(5-propyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]propanamide
CID 42240244
[(2R)-2-(5-methyl-1H-imidazol-2-yl)morpholin-4-yl]-(5-propyl-1,2-oxazol-3-yl)methanone
CID 124953163
(5-propyl-1,2-oxazol-3-yl)-[(3S)-3-(pyridin-3-ylmethyl)piperidin-1-yl]methanone
CID 124986927
[4-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]-(5-propyl-1,2-oxazol-3-yl)methanone
CID 72851515
[(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-(5-cyclopropyl-1H-pyrazol-3-yl)methanone
CID 56872114

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]-(5-propyl-1,2-oxazol-3-yl)methanone?
The IUPAC name of [(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-(5-propyl-1,2-oxazol-3-yl)methanone (CID 56865747) is [(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-(5-propyl-1,2-oxazol-3-yl)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]-(5-propyl-1,2-oxazol-3-yl)methanone?
The canonical SMILES for [(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-(5-propyl-1,2-oxazol-3-yl)methanone is CCCc1cc(C(=O)N2C[C@@H]3[C@H](C2)[C@H]2CC[C@@H]3O2)no1.
What is the InChIKey of [(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-(5-propyl-1,2-oxazol-3-yl)methanone?
The InChIKey is TWXYZVGCKDJRDG-VWUVDNNOSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-2-3-9-6-12(16-20-9)15(18)17-7-10-11(8-17)14-5-4-13(10)19-14/h6,10-11,13-14H,2-5,7-8H2,1H3/t10-,11+,13+,14-.
What are the key properties of [(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-(5-propyl-1,2-oxazol-3-yl)methanone?
[(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-(5-propyl-1,2-oxazol-3-yl)methanone has a molecular weight of 276.34 g/mol, XLogP of 1.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 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]-(5-propyl-1,2-oxazol-3-yl)methanone is sourced from PubChem (CID 56865747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).