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

C20H21FN2O2 — CID 56774986

IUPAC(4aR,7aS)-4-benzyl-6-[(2-fluorophenyl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESO=C1CO[C@H]2CN(Cc3ccccc3F)C[C@H]2N1Cc1ccccc1
InChIInChI=1S/C20H21FN2O2/c21-17-9-5-4-8-16(17)11-22-12-18-19(13-22)25-14-20(24)23(18)10-15-6-2-1-3-7-15/h1-9,18-19H,10-14H2/t18-,19+/m1/s1
InChIKeyUZWCUEQWVAEBAD-MOPGFXCFSA-N
MW340.40 g/mol
LogP2.44
Rot. Bonds4

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

(4aR,7aS)-4-benzyl-6-[(2-fluorophenyl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (PubChem CID 56774986) has the molecular formula C20H21FN2O2 and a molecular weight of 340.40 g/mol. Its IUPAC name is (4aR,7aS)-4-benzyl-6-[(2-fluorophenyl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name(4aR,7aS)-4-benzyl-6-[(2-fluorophenyl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
PubChem CID56774986
Molecular FormulaC20H21FN2O2
Molecular Weight340.40 g/mol
Exact Mass340.16
IUPAC Name(4aR,7aS)-4-benzyl-6-[(2-fluorophenyl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESO=C1CO[C@H]2CN(Cc3ccccc3F)C[C@H]2N1Cc1ccccc1
InChIInChI=1S/C20H21FN2O2/c21-17-9-5-4-8-16(17)11-22-12-18-19(13-22)25-14-20(24)23(18)10-15-6-2-1-3-7-15/h1-9,18-19H,10-14H2/t18-,19+/m1/s1
InChIKeyUZWCUEQWVAEBAD-MOPGFXCFSA-N
XLogP2.44
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
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)-4-benzyl-6-[(2-fluorophenyl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The IUPAC name of (4aR,7aS)-4-benzyl-6-[(2-fluorophenyl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (CID 56774986) is (4aR,7aS)-4-benzyl-6-[(2-fluorophenyl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.
What is the SMILES notation for (4aR,7aS)-4-benzyl-6-[(2-fluorophenyl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The canonical SMILES for (4aR,7aS)-4-benzyl-6-[(2-fluorophenyl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is O=C1CO[C@H]2CN(Cc3ccccc3F)C[C@H]2N1Cc1ccccc1.
What is the InChIKey of (4aR,7aS)-4-benzyl-6-[(2-fluorophenyl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The InChIKey is UZWCUEQWVAEBAD-MOPGFXCFSA-N. The full InChI is InChI=1S/C20H21FN2O2/c21-17-9-5-4-8-16(17)11-22-12-18-19(13-22)25-14-20(24)23(18)10-15-6-2-1-3-7-15/h1-9,18-19H,10-14H2/t18-,19+/m1/s1.
What are the key properties of (4aR,7aS)-4-benzyl-6-[(2-fluorophenyl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
(4aR,7aS)-4-benzyl-6-[(2-fluorophenyl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one has a molecular weight of 340.40 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-4-benzyl-6-[(2-fluorophenyl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is sourced from PubChem (CID 56774986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).