[(4aS,7aR)-6-[(4-chloro-3-fluorophenyl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-(furan-2-yl)methanone

C18H18ClFN2O3 — CID 124916197

IUPAC[(4aS,7aR)-6-[(4-chloro-3-fluorophenyl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-(furan-2-yl)methanone
SMILESO=C(c1ccco1)N1CCO[C@@H]2CN(Cc3ccc(Cl)c(F)c3)C[C@@H]21
InChIInChI=1S/C18H18ClFN2O3/c19-13-4-3-12(8-14(13)20)9-21-10-15-17(11-21)25-7-5-22(15)18(23)16-2-1-6-24-16/h1-4,6,8,15,17H,5,7,9-11H2/t15-,17+/m0/s1
InChIKeyOGACWVYAWCYGOA-DOTOQJQBSA-N
MW364.80 g/mol
LogP2.80
Rot. Bonds3

About [(4aS,7aR)-6-[(4-chloro-3-fluorophenyl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-(furan-2-yl)methanone

[(4aS,7aR)-6-[(4-chloro-3-fluorophenyl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-(furan-2-yl)methanone (PubChem CID 124916197) has the molecular formula C18H18ClFN2O3 and a molecular weight of 364.80 g/mol. Its IUPAC name is [(4aS,7aR)-6-[(4-chloro-3-fluorophenyl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-(furan-2-yl)methanone.

Molecular Properties

Compound Name[(4aS,7aR)-6-[(4-chloro-3-fluorophenyl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-(furan-2-yl)methanone
PubChem CID124916197
Molecular FormulaC18H18ClFN2O3
Molecular Weight364.80 g/mol
Exact Mass364.10
IUPAC Name[(4aS,7aR)-6-[(4-chloro-3-fluorophenyl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-(furan-2-yl)methanone
SMILESO=C(c1ccco1)N1CCO[C@@H]2CN(Cc3ccc(Cl)c(F)c3)C[C@@H]21
InChIInChI=1S/C18H18ClFN2O3/c19-13-4-3-12(8-14(13)20)9-21-10-15-17(11-21)25-7-5-22(15)18(23)16-2-1-6-24-16/h1-4,6,8,15,17H,5,7,9-11H2/t15-,17+/m0/s1
InChIKeyOGACWVYAWCYGOA-DOTOQJQBSA-N
XLogP2.80
TPSA45.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.80
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(4aS,7aR)-6-[(4-chloro-3-fluorophenyl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-(furan-2-yl)methanone with MolForge

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Related Compounds

[(4aS,8aS)-6-[(6-methoxy-2-pyridinyl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]-(furan-2-yl)methanone;bis(2,2,2-trifluoroacetic acid)
CID 155839719
[(2S)-2-(1-benzylpiperidin-4-yl)pyrrolidin-1-yl]-(furan-2-yl)methanone
CID 95591260
[(5aR,8aS)-7-[(3-methoxyphenyl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]-(furan-2-yl)methanone
CID 97420299
(5aS,9aS)-8-[(4-chloro-3-fluorophenyl)methyl]-2,3,4,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one
CID 124790059
1-[(4aS,8aS)-6-[(3,4-dimethylphenyl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]ethanone
CID 98896784
2-[(4aS,7aR)-6-[(3-fluorophenyl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N-methylacetamide
CID 124798531
furan-2-yl-[9-(pyridin-3-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]methanone
CID 131648889
1-[[(3R,3aR,6aR)-5-[(4-chloro-3-fluorophenyl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyrrolidin-2-one
CID 124806695
[(5aS,8aR)-7-(thiophen-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]-(furan-2-yl)methanone
CID 124790066
[2-(3,4-dichlorophenyl)morpholin-4-yl]-(furan-2-yl)methanone
CID 110364303
(3aR,6aS)-2-[(4-chloro-3-fluorophenyl)methyl]-5-(2-phenylethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
CID 91916065
[(4aR,7aS)-4-(2-pyrrolidin-1-ylethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(furan-2-yl)methanone
CID 97377474

Frequently Asked Questions

What is the IUPAC name of [(4aS,7aR)-6-[(4-chloro-3-fluorophenyl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-(furan-2-yl)methanone?
The IUPAC name of [(4aS,7aR)-6-[(4-chloro-3-fluorophenyl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-(furan-2-yl)methanone (CID 124916197) is [(4aS,7aR)-6-[(4-chloro-3-fluorophenyl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-(furan-2-yl)methanone.
What is the SMILES notation for [(4aS,7aR)-6-[(4-chloro-3-fluorophenyl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-(furan-2-yl)methanone?
The canonical SMILES for [(4aS,7aR)-6-[(4-chloro-3-fluorophenyl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-(furan-2-yl)methanone is O=C(c1ccco1)N1CCO[C@@H]2CN(Cc3ccc(Cl)c(F)c3)C[C@@H]21.
What is the InChIKey of [(4aS,7aR)-6-[(4-chloro-3-fluorophenyl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-(furan-2-yl)methanone?
The InChIKey is OGACWVYAWCYGOA-DOTOQJQBSA-N. The full InChI is InChI=1S/C18H18ClFN2O3/c19-13-4-3-12(8-14(13)20)9-21-10-15-17(11-21)25-7-5-22(15)18(23)16-2-1-6-24-16/h1-4,6,8,15,17H,5,7,9-11H2/t15-,17+/m0/s1.
What are the key properties of [(4aS,7aR)-6-[(4-chloro-3-fluorophenyl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-(furan-2-yl)methanone?
[(4aS,7aR)-6-[(4-chloro-3-fluorophenyl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-(furan-2-yl)methanone has a molecular weight of 364.80 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,7aR)-6-[(4-chloro-3-fluorophenyl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-(furan-2-yl)methanone is sourced from PubChem (CID 124916197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).