(4aS,7aS)-6-[(2,3-difluorophenyl)methyl]-4-(oxan-4-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one

C18H22F2N2O3 — CID 110139934

IUPAC(4aS,7aS)-6-[(2,3-difluorophenyl)methyl]-4-(oxan-4-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESO=C1CO[C@H]2CN(Cc3cccc(F)c3F)C[C@@H]2N1C1CCOCC1
InChIInChI=1S/C18H22F2N2O3/c19-14-3-1-2-12(18(14)20)8-21-9-15-16(10-21)25-11-17(23)22(15)13-4-6-24-7-5-13/h1-3,13,15-16H,4-11H2/t15-,16-/m0/s1
InChIKeyIBPZOBATWHYXQX-HOTGVXAUSA-N
MW352.38 g/mol
LogP1.56
Rot. Bonds3

About (4aS,7aS)-6-[(2,3-difluorophenyl)methyl]-4-(oxan-4-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one

(4aS,7aS)-6-[(2,3-difluorophenyl)methyl]-4-(oxan-4-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (PubChem CID 110139934) has the molecular formula C18H22F2N2O3 and a molecular weight of 352.38 g/mol. Its IUPAC name is (4aS,7aS)-6-[(2,3-difluorophenyl)methyl]-4-(oxan-4-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name(4aS,7aS)-6-[(2,3-difluorophenyl)methyl]-4-(oxan-4-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
PubChem CID110139934
Molecular FormulaC18H22F2N2O3
Molecular Weight352.38 g/mol
Exact Mass352.16
IUPAC Name(4aS,7aS)-6-[(2,3-difluorophenyl)methyl]-4-(oxan-4-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESO=C1CO[C@H]2CN(Cc3cccc(F)c3F)C[C@@H]2N1C1CCOCC1
InChIInChI=1S/C18H22F2N2O3/c19-14-3-1-2-12(18(14)20)8-21-9-15-16(10-21)25-11-17(23)22(15)13-4-6-24-7-5-13/h1-3,13,15-16H,4-11H2/t15-,16-/m0/s1
InChIKeyIBPZOBATWHYXQX-HOTGVXAUSA-N
XLogP1.56
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.38
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4aS,7aS)-6-[(2,3-difluorophenyl)methyl]-4-(oxan-4-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one with MolForge

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Related Compounds

US10927128, Example 89
CID 135374653
US10927128, Example 71
CID 135374664
US10927128, Example 69
CID 135374765
US10927128, Example 84
CID 135374773
US10927128, Example 85
CID 135374927
US10927128, Example 70
CID 135374933
(4aR,7aS)-6-[(2-fluorophenyl)methyl]-4-phenyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56774968
(4aR,7aS)-4-(2-methoxyethyl)-6-(3-phenylpropyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56775116
US10927128, Example 95
CID 135374656
US10927128, Example 99
CID 135374962
4-[(2-Fluorophenyl)methyl]piperazinyl oxolan-2-yl ketone
CID 6469370
(4aR,7aS)-6-[(3,4-difluorophenyl)methyl]-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one
CID 56774942

Frequently Asked Questions

What is the IUPAC name of (4aS,7aS)-6-[(2,3-difluorophenyl)methyl]-4-(oxan-4-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The IUPAC name of (4aS,7aS)-6-[(2,3-difluorophenyl)methyl]-4-(oxan-4-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (CID 110139934) is (4aS,7aS)-6-[(2,3-difluorophenyl)methyl]-4-(oxan-4-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.
What is the SMILES notation for (4aS,7aS)-6-[(2,3-difluorophenyl)methyl]-4-(oxan-4-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The canonical SMILES for (4aS,7aS)-6-[(2,3-difluorophenyl)methyl]-4-(oxan-4-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is O=C1CO[C@H]2CN(Cc3cccc(F)c3F)C[C@@H]2N1C1CCOCC1.
What is the InChIKey of (4aS,7aS)-6-[(2,3-difluorophenyl)methyl]-4-(oxan-4-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The InChIKey is IBPZOBATWHYXQX-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H22F2N2O3/c19-14-3-1-2-12(18(14)20)8-21-9-15-16(10-21)25-11-17(23)22(15)13-4-6-24-7-5-13/h1-3,13,15-16H,4-11H2/t15-,16-/m0/s1.
What are the key properties of (4aS,7aS)-6-[(2,3-difluorophenyl)methyl]-4-(oxan-4-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
(4aS,7aS)-6-[(2,3-difluorophenyl)methyl]-4-(oxan-4-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one has a molecular weight of 352.38 g/mol, XLogP of 1.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aS)-6-[(2,3-difluorophenyl)methyl]-4-(oxan-4-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is sourced from PubChem (CID 110139934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).