(4aR,7aR)-7a-(2-fluoro-5-nitrophenyl)-4,4a,6,7-tetrahydrofuro[3,2-d][1,3]oxazin-2-amine

C12H12FN3O4 — CID 118399203

IUPAC(4aR,7aR)-7a-(2-fluoro-5-nitrophenyl)-4,4a,6,7-tetrahydrofuro[3,2-d][1,3]oxazin-2-amine
SMILESNC1=N[C@@]2(c3cc([N+](=O)[O-])ccc3F)CCO[C@H]2CO1
InChIInChI=1S/C12H12FN3O4/c13-9-2-1-7(16(17)18)5-8(9)12-3-4-19-10(12)6-20-11(14)15-12/h1-2,5,10H,3-4,6H2,(H2,14,15)/t10-,12+/m0/s1
InChIKeyMEKICHLHEFDXMY-CMPLNLGQSA-N
MW281.24 g/mol
LogP1.06
Rot. Bonds2

About (4aR,7aR)-7a-(2-fluoro-5-nitrophenyl)-4,4a,6,7-tetrahydrofuro[3,2-d][1,3]oxazin-2-amine

(4aR,7aR)-7a-(2-fluoro-5-nitrophenyl)-4,4a,6,7-tetrahydrofuro[3,2-d][1,3]oxazin-2-amine (PubChem CID 118399203) has the molecular formula C12H12FN3O4 and a molecular weight of 281.24 g/mol. Its IUPAC name is (4aR,7aR)-7a-(2-fluoro-5-nitrophenyl)-4,4a,6,7-tetrahydrofuro[3,2-d][1,3]oxazin-2-amine.

Molecular Properties

Compound Name(4aR,7aR)-7a-(2-fluoro-5-nitrophenyl)-4,4a,6,7-tetrahydrofuro[3,2-d][1,3]oxazin-2-amine
PubChem CID118399203
Molecular FormulaC12H12FN3O4
Molecular Weight281.24 g/mol
Exact Mass281.08
IUPAC Name(4aR,7aR)-7a-(2-fluoro-5-nitrophenyl)-4,4a,6,7-tetrahydrofuro[3,2-d][1,3]oxazin-2-amine
SMILESNC1=N[C@@]2(c3cc([N+](=O)[O-])ccc3F)CCO[C@H]2CO1
InChIInChI=1S/C12H12FN3O4/c13-9-2-1-7(16(17)18)5-8(9)12-3-4-19-10(12)6-20-11(14)15-12/h1-2,5,10H,3-4,6H2,(H2,14,15)/t10-,12+/m0/s1
InChIKeyMEKICHLHEFDXMY-CMPLNLGQSA-N
XLogP1.06
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 ≤ 51.06
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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Related Compounds

(4R,5R,6S)-5-fluoro-6-(1-fluorocyclopropyl)-4-(2-fluoro-5-nitrophenyl)-4-methyl-5,6-dihydro-1,3-oxazin-2-amine
CID 126682366
(4S,4aS,8aR)-4-(fluoromethyl)-4-(2-fluoro-5-nitrophenyl)-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-e][1,3]oxazin-2-amine
CID 159224190
7a-(2-fluoro-5-nitrophenyl)-5-methoxy-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-amine
CID 67279118
6,6-difluoro-4-(2-fluoro-5-nitrophenyl)-4-methyl-4a,5,7,7a-tetrahydrocyclopenta[e][1,3]oxazin-2-amine
CID 123590586
(3R,4aS,5S,7aS)-2-amino-5-(fluoromethyl)-7a-(2-fluoro-5-nitrophenyl)-3-methyl-4,4a,5,7-tetrahydrofuro[3,4-b]pyridine-3-carbonitrile
CID 142342127
7a-(2-fluoro-5-nitrophenyl)-5-(methoxymethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine
CID 67477646
5-(difluoromethyl)-5-(2-fluoro-5-nitrophenyl)-2,6-dihydro-1,4-oxazin-3-amine
CID 66665494
(4aR,6R,8aS)-8a-(2-fluoro-5-nitrophenyl)-6-(methoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
CID 58406001
3-amino-4a-(2-fluoro-5-nitrophenyl)-2-methyl-1,1-dioxo-7,7a-dihydro-5H-cyclopenta[e][1,2,4]thiadiazin-6-one
CID 129202135
[4-ethyl-4-(2-fluoro-5-nitrophenyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamic acid
CID 121468464
3-[(4aS,7aS)-2-amino-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-7a-yl]-4-fluorobenzamide
CID 70869867
(5R)-5-(2-fluoro-5-nitrophenyl)-5-methyl-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-amine
CID 118073003

Frequently Asked Questions

What is the IUPAC name of (4aR,7aR)-7a-(2-fluoro-5-nitrophenyl)-4,4a,6,7-tetrahydrofuro[3,2-d][1,3]oxazin-2-amine?
The IUPAC name of (4aR,7aR)-7a-(2-fluoro-5-nitrophenyl)-4,4a,6,7-tetrahydrofuro[3,2-d][1,3]oxazin-2-amine (CID 118399203) is (4aR,7aR)-7a-(2-fluoro-5-nitrophenyl)-4,4a,6,7-tetrahydrofuro[3,2-d][1,3]oxazin-2-amine.
What is the SMILES notation for (4aR,7aR)-7a-(2-fluoro-5-nitrophenyl)-4,4a,6,7-tetrahydrofuro[3,2-d][1,3]oxazin-2-amine?
The canonical SMILES for (4aR,7aR)-7a-(2-fluoro-5-nitrophenyl)-4,4a,6,7-tetrahydrofuro[3,2-d][1,3]oxazin-2-amine is NC1=N[C@@]2(c3cc([N+](=O)[O-])ccc3F)CCO[C@H]2CO1.
What is the InChIKey of (4aR,7aR)-7a-(2-fluoro-5-nitrophenyl)-4,4a,6,7-tetrahydrofuro[3,2-d][1,3]oxazin-2-amine?
The InChIKey is MEKICHLHEFDXMY-CMPLNLGQSA-N. The full InChI is InChI=1S/C12H12FN3O4/c13-9-2-1-7(16(17)18)5-8(9)12-3-4-19-10(12)6-20-11(14)15-12/h1-2,5,10H,3-4,6H2,(H2,14,15)/t10-,12+/m0/s1.
What are the key properties of (4aR,7aR)-7a-(2-fluoro-5-nitrophenyl)-4,4a,6,7-tetrahydrofuro[3,2-d][1,3]oxazin-2-amine?
(4aR,7aR)-7a-(2-fluoro-5-nitrophenyl)-4,4a,6,7-tetrahydrofuro[3,2-d][1,3]oxazin-2-amine has a molecular weight of 281.24 g/mol, XLogP of 1.06, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aR)-7a-(2-fluoro-5-nitrophenyl)-4,4a,6,7-tetrahydrofuro[3,2-d][1,3]oxazin-2-amine is sourced from PubChem (CID 118399203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).