(4aR,7aS)-6-[(2-fluorophenyl)methyl]-4-phenyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one

C19H19FN2O2 — CID 56774968

IUPAC(4aR,7aS)-6-[(2-fluorophenyl)methyl]-4-phenyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESO=C1CO[C@H]2CN(Cc3ccccc3F)C[C@H]2N1c1ccccc1
InChIInChI=1S/C19H19FN2O2/c20-16-9-5-4-6-14(16)10-21-11-17-18(12-21)24-13-19(23)22(17)15-7-2-1-3-8-15/h1-9,17-18H,10-13H2/t17-,18+/m1/s1
InChIKeyDGQDSHAKOJDZLF-MSOLQXFVSA-N
MW326.37 g/mol
LogP2.44
Rot. Bonds3

About (4aR,7aS)-6-[(2-fluorophenyl)methyl]-4-phenyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one

(4aR,7aS)-6-[(2-fluorophenyl)methyl]-4-phenyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (PubChem CID 56774968) has the molecular formula C19H19FN2O2 and a molecular weight of 326.37 g/mol. Its IUPAC name is (4aR,7aS)-6-[(2-fluorophenyl)methyl]-4-phenyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name(4aR,7aS)-6-[(2-fluorophenyl)methyl]-4-phenyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
PubChem CID56774968
Molecular FormulaC19H19FN2O2
Molecular Weight326.37 g/mol
Exact Mass326.14
IUPAC Name(4aR,7aS)-6-[(2-fluorophenyl)methyl]-4-phenyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESO=C1CO[C@H]2CN(Cc3ccccc3F)C[C@H]2N1c1ccccc1
InChIInChI=1S/C19H19FN2O2/c20-16-9-5-4-6-14(16)10-21-11-17-18(12-21)24-13-19(23)22(17)15-7-2-1-3-8-15/h1-9,17-18H,10-13H2/t17-,18+/m1/s1
InChIKeyDGQDSHAKOJDZLF-MSOLQXFVSA-N
XLogP2.44
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-6-[(2-fluorophenyl)methyl]-4-phenyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The IUPAC name of (4aR,7aS)-6-[(2-fluorophenyl)methyl]-4-phenyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (CID 56774968) is (4aR,7aS)-6-[(2-fluorophenyl)methyl]-4-phenyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.
What is the SMILES notation for (4aR,7aS)-6-[(2-fluorophenyl)methyl]-4-phenyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The canonical SMILES for (4aR,7aS)-6-[(2-fluorophenyl)methyl]-4-phenyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is O=C1CO[C@H]2CN(Cc3ccccc3F)C[C@H]2N1c1ccccc1.
What is the InChIKey of (4aR,7aS)-6-[(2-fluorophenyl)methyl]-4-phenyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The InChIKey is DGQDSHAKOJDZLF-MSOLQXFVSA-N. The full InChI is InChI=1S/C19H19FN2O2/c20-16-9-5-4-6-14(16)10-21-11-17-18(12-21)24-13-19(23)22(17)15-7-2-1-3-8-15/h1-9,17-18H,10-13H2/t17-,18+/m1/s1.
What are the key properties of (4aR,7aS)-6-[(2-fluorophenyl)methyl]-4-phenyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
(4aR,7aS)-6-[(2-fluorophenyl)methyl]-4-phenyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one has a molecular weight of 326.37 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-6-[(2-fluorophenyl)methyl]-4-phenyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is sourced from PubChem (CID 56774968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).