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

C17H21FN2O2 — CID 56775048

IUPAC(4aR,7aS)-6-cyclobutyl-4-[(4-fluorophenyl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESO=C1CO[C@H]2CN(C3CCC3)C[C@H]2N1Cc1ccc(F)cc1
InChIInChI=1S/C17H21FN2O2/c18-13-6-4-12(5-7-13)8-20-15-9-19(14-2-1-3-14)10-16(15)22-11-17(20)21/h4-7,14-16H,1-3,8-11H2/t15-,16+/m1/s1
InChIKeyBYAHRGOTYRYRKG-CVEARBPZSA-N
MW304.36 g/mol
LogP1.79
Rot. Bonds3

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

(4aR,7aS)-6-cyclobutyl-4-[(4-fluorophenyl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (PubChem CID 56775048) has the molecular formula C17H21FN2O2 and a molecular weight of 304.36 g/mol. Its IUPAC name is (4aR,7aS)-6-cyclobutyl-4-[(4-fluorophenyl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name(4aR,7aS)-6-cyclobutyl-4-[(4-fluorophenyl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
PubChem CID56775048
Molecular FormulaC17H21FN2O2
Molecular Weight304.36 g/mol
Exact Mass304.16
IUPAC Name(4aR,7aS)-6-cyclobutyl-4-[(4-fluorophenyl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESO=C1CO[C@H]2CN(C3CCC3)C[C@H]2N1Cc1ccc(F)cc1
InChIInChI=1S/C17H21FN2O2/c18-13-6-4-12(5-7-13)8-20-15-9-19(14-2-1-3-14)10-16(15)22-11-17(20)21/h4-7,14-16H,1-3,8-11H2/t15-,16+/m1/s1
InChIKeyBYAHRGOTYRYRKG-CVEARBPZSA-N
XLogP1.79
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.36
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-6-cyclobutyl-4-[(4-fluorophenyl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The IUPAC name of (4aR,7aS)-6-cyclobutyl-4-[(4-fluorophenyl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (CID 56775048) is (4aR,7aS)-6-cyclobutyl-4-[(4-fluorophenyl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.
What is the SMILES notation for (4aR,7aS)-6-cyclobutyl-4-[(4-fluorophenyl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The canonical SMILES for (4aR,7aS)-6-cyclobutyl-4-[(4-fluorophenyl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is O=C1CO[C@H]2CN(C3CCC3)C[C@H]2N1Cc1ccc(F)cc1.
What is the InChIKey of (4aR,7aS)-6-cyclobutyl-4-[(4-fluorophenyl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The InChIKey is BYAHRGOTYRYRKG-CVEARBPZSA-N. The full InChI is InChI=1S/C17H21FN2O2/c18-13-6-4-12(5-7-13)8-20-15-9-19(14-2-1-3-14)10-16(15)22-11-17(20)21/h4-7,14-16H,1-3,8-11H2/t15-,16+/m1/s1.
What are the key properties of (4aR,7aS)-6-cyclobutyl-4-[(4-fluorophenyl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
(4aR,7aS)-6-cyclobutyl-4-[(4-fluorophenyl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one has a molecular weight of 304.36 g/mol, XLogP of 1.79, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-6-cyclobutyl-4-[(4-fluorophenyl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is sourced from PubChem (CID 56775048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).