(4aS,7aS)-7a-(2-fluoro-5-nitrophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-2-amine

C12H12FN3O4 — CID 58304279

IUPAC(4aS,7aS)-7a-(2-fluoro-5-nitrophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-2-amine
SMILESNC1=N[C@@]2(c3cc([N+](=O)[O-])ccc3F)COC[C@H]2CO1
InChIInChI=1S/C12H12FN3O4/c13-10-2-1-8(16(17)18)3-9(10)12-6-19-4-7(12)5-20-11(14)15-12/h1-3,7H,4-6H2,(H2,14,15)/t7-,12-/m0/s1
InChIKeyWAVZXIMVBBICIW-MADCSZMMSA-N
MW281.24 g/mol
LogP0.92
Rot. Bonds2

About (4aS,7aS)-7a-(2-fluoro-5-nitrophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-2-amine

(4aS,7aS)-7a-(2-fluoro-5-nitrophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-2-amine (PubChem CID 58304279) has the molecular formula C12H12FN3O4 and a molecular weight of 281.24 g/mol. Its IUPAC name is (4aS,7aS)-7a-(2-fluoro-5-nitrophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-2-amine.

Molecular Properties

Compound Name(4aS,7aS)-7a-(2-fluoro-5-nitrophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-2-amine
PubChem CID58304279
Molecular FormulaC12H12FN3O4
Molecular Weight281.24 g/mol
Exact Mass281.08
IUPAC Name(4aS,7aS)-7a-(2-fluoro-5-nitrophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-2-amine
SMILESNC1=N[C@@]2(c3cc([N+](=O)[O-])ccc3F)COC[C@H]2CO1
InChIInChI=1S/C12H12FN3O4/c13-10-2-1-8(16(17)18)3-9(10)12-6-19-4-7(12)5-20-11(14)15-12/h1-3,7H,4-6H2,(H2,14,15)/t7-,12-/m0/s1
InChIKeyWAVZXIMVBBICIW-MADCSZMMSA-N
XLogP0.92
TPSA99.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.24
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4aS,7aS)-7a-(2-fluoro-5-nitrophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-2-amine?
The IUPAC name of (4aS,7aS)-7a-(2-fluoro-5-nitrophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-2-amine (CID 58304279) is (4aS,7aS)-7a-(2-fluoro-5-nitrophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-2-amine.
What is the SMILES notation for (4aS,7aS)-7a-(2-fluoro-5-nitrophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-2-amine?
The canonical SMILES for (4aS,7aS)-7a-(2-fluoro-5-nitrophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-2-amine is NC1=N[C@@]2(c3cc([N+](=O)[O-])ccc3F)COC[C@H]2CO1.
What is the InChIKey of (4aS,7aS)-7a-(2-fluoro-5-nitrophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-2-amine?
The InChIKey is WAVZXIMVBBICIW-MADCSZMMSA-N. The full InChI is InChI=1S/C12H12FN3O4/c13-10-2-1-8(16(17)18)3-9(10)12-6-19-4-7(12)5-20-11(14)15-12/h1-3,7H,4-6H2,(H2,14,15)/t7-,12-/m0/s1.
What are the key properties of (4aS,7aS)-7a-(2-fluoro-5-nitrophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-2-amine?
(4aS,7aS)-7a-(2-fluoro-5-nitrophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-2-amine has a molecular weight of 281.24 g/mol, XLogP of 0.92, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aS)-7a-(2-fluoro-5-nitrophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-2-amine is sourced from PubChem (CID 58304279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).