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

C14H16ClFN2O2 — CID 110139948

IUPAC(4aS,7aS)-6-[(2-chloro-4-fluorophenyl)methyl]-4-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESCN1C(=O)CO[C@H]2CN(Cc3ccc(F)cc3Cl)C[C@@H]21
InChIInChI=1S/C14H16ClFN2O2/c1-17-12-6-18(7-13(12)20-8-14(17)19)5-9-2-3-10(16)4-11(9)15/h2-4,12-13H,5-8H2,1H3/t12-,13-/m0/s1
InChIKeyLEYUEZMIVJVYTJ-STQMWFEESA-N
MW298.74 g/mol
LogP1.52
Rot. Bonds2

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

(4aS,7aS)-6-[(2-chloro-4-fluorophenyl)methyl]-4-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (PubChem CID 110139948) has the molecular formula C14H16ClFN2O2 and a molecular weight of 298.74 g/mol. Its IUPAC name is (4aS,7aS)-6-[(2-chloro-4-fluorophenyl)methyl]-4-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name(4aS,7aS)-6-[(2-chloro-4-fluorophenyl)methyl]-4-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
PubChem CID110139948
Molecular FormulaC14H16ClFN2O2
Molecular Weight298.74 g/mol
Exact Mass298.09
IUPAC Name(4aS,7aS)-6-[(2-chloro-4-fluorophenyl)methyl]-4-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESCN1C(=O)CO[C@H]2CN(Cc3ccc(F)cc3Cl)C[C@@H]21
InChIInChI=1S/C14H16ClFN2O2/c1-17-12-6-18(7-13(12)20-8-14(17)19)5-9-2-3-10(16)4-11(9)15/h2-4,12-13H,5-8H2,1H3/t12-,13-/m0/s1
InChIKeyLEYUEZMIVJVYTJ-STQMWFEESA-N
XLogP1.52
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.74
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4aR,7aS)-6-[(3,4-difluorophenyl)methyl]-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one
CID 56774942
(4aR,7aS)-4-benzyl-6-propan-2-yl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56774992
(4aR,7aS)-6-cyclobutyl-4-[(4-fluorophenyl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56775048
(4aR,7aS)-4-[(4-fluorophenyl)methyl]-6-(3-phenylpropyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56775051
(4aR,7aS)-4-[(4-fluorophenyl)methyl]-6-(oxan-4-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56775059
(4aR,7aS)-6-(cyclopropanecarbonyl)-4-[(4-fluorophenyl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56775277
2-[(4aR,7aS)-6-[(4-chlorophenyl)methyl]-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-4-yl]acetamide
CID 56775358
2-[(4aR,7aS)-6-[(3,4-difluorophenyl)methyl]-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-4-yl]acetamide
CID 56775363
2-[(4aR,7aS)-6-[(2-fluorophenyl)methyl]-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-4-yl]acetamide
CID 56775364
2-[(2-Chlorophenyl)methyl-cyclopentylamino]-1-(2-methylmorpholin-4-yl)ethanone
CID 56800439
(4aR,7aR)-4-[(3-fluorophenyl)methyl]-6-(oxan-4-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 97402751
(4aR,7aR)-6-(cyclopropylmethyl)-4-[(3-fluorophenyl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 97508920

Frequently Asked Questions

What is the IUPAC name of (4aS,7aS)-6-[(2-chloro-4-fluorophenyl)methyl]-4-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The IUPAC name of (4aS,7aS)-6-[(2-chloro-4-fluorophenyl)methyl]-4-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (CID 110139948) is (4aS,7aS)-6-[(2-chloro-4-fluorophenyl)methyl]-4-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.
What is the SMILES notation for (4aS,7aS)-6-[(2-chloro-4-fluorophenyl)methyl]-4-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The canonical SMILES for (4aS,7aS)-6-[(2-chloro-4-fluorophenyl)methyl]-4-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is CN1C(=O)CO[C@H]2CN(Cc3ccc(F)cc3Cl)C[C@@H]21.
What is the InChIKey of (4aS,7aS)-6-[(2-chloro-4-fluorophenyl)methyl]-4-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The InChIKey is LEYUEZMIVJVYTJ-STQMWFEESA-N. The full InChI is InChI=1S/C14H16ClFN2O2/c1-17-12-6-18(7-13(12)20-8-14(17)19)5-9-2-3-10(16)4-11(9)15/h2-4,12-13H,5-8H2,1H3/t12-,13-/m0/s1.
What are the key properties of (4aS,7aS)-6-[(2-chloro-4-fluorophenyl)methyl]-4-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
(4aS,7aS)-6-[(2-chloro-4-fluorophenyl)methyl]-4-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one has a molecular weight of 298.74 g/mol, XLogP of 1.52, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aS)-6-[(2-chloro-4-fluorophenyl)methyl]-4-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is sourced from PubChem (CID 110139948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).