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

C17H19FN2O3 — CID 56775277

IUPAC(4aR,7aS)-6-(cyclopropanecarbonyl)-4-[(4-fluorophenyl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESO=C(C1CC1)N1C[C@@H]2OCC(=O)N(Cc3ccc(F)cc3)[C@@H]2C1
InChIInChI=1S/C17H19FN2O3/c18-13-5-1-11(2-6-13)7-20-14-8-19(17(22)12-3-4-12)9-15(14)23-10-16(20)21/h1-2,5-6,12,14-15H,3-4,7-10H2/t14-,15+/m1/s1
InChIKeyFVJSPCHOQZRWGT-CABCVRRESA-N
MW318.35 g/mol
LogP1.17
Rot. Bonds3

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

(4aR,7aS)-6-(cyclopropanecarbonyl)-4-[(4-fluorophenyl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (PubChem CID 56775277) has the molecular formula C17H19FN2O3 and a molecular weight of 318.35 g/mol. Its IUPAC name is (4aR,7aS)-6-(cyclopropanecarbonyl)-4-[(4-fluorophenyl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name(4aR,7aS)-6-(cyclopropanecarbonyl)-4-[(4-fluorophenyl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
PubChem CID56775277
Molecular FormulaC17H19FN2O3
Molecular Weight318.35 g/mol
Exact Mass318.14
IUPAC Name(4aR,7aS)-6-(cyclopropanecarbonyl)-4-[(4-fluorophenyl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESO=C(C1CC1)N1C[C@@H]2OCC(=O)N(Cc3ccc(F)cc3)[C@@H]2C1
InChIInChI=1S/C17H19FN2O3/c18-13-5-1-11(2-6-13)7-20-14-8-19(17(22)12-3-4-12)9-15(14)23-10-16(20)21/h1-2,5-6,12,14-15H,3-4,7-10H2/t14-,15+/m1/s1
InChIKeyFVJSPCHOQZRWGT-CABCVRRESA-N
XLogP1.17
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-6-(cyclopropanecarbonyl)-4-[(4-fluorophenyl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The IUPAC name of (4aR,7aS)-6-(cyclopropanecarbonyl)-4-[(4-fluorophenyl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (CID 56775277) is (4aR,7aS)-6-(cyclopropanecarbonyl)-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-(cyclopropanecarbonyl)-4-[(4-fluorophenyl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The canonical SMILES for (4aR,7aS)-6-(cyclopropanecarbonyl)-4-[(4-fluorophenyl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is O=C(C1CC1)N1C[C@@H]2OCC(=O)N(Cc3ccc(F)cc3)[C@@H]2C1.
What is the InChIKey of (4aR,7aS)-6-(cyclopropanecarbonyl)-4-[(4-fluorophenyl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The InChIKey is FVJSPCHOQZRWGT-CABCVRRESA-N. The full InChI is InChI=1S/C17H19FN2O3/c18-13-5-1-11(2-6-13)7-20-14-8-19(17(22)12-3-4-12)9-15(14)23-10-16(20)21/h1-2,5-6,12,14-15H,3-4,7-10H2/t14-,15+/m1/s1.
What are the key properties of (4aR,7aS)-6-(cyclopropanecarbonyl)-4-[(4-fluorophenyl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
(4aR,7aS)-6-(cyclopropanecarbonyl)-4-[(4-fluorophenyl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one has a molecular weight of 318.35 g/mol, XLogP of 1.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-6-(cyclopropanecarbonyl)-4-[(4-fluorophenyl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is sourced from PubChem (CID 56775277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).