(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

C14H15F2N3O4 — CID 159224190

IUPAC(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
SMILESNC1=N[C@](CF)(c2cc([N+](=O)[O-])ccc2F)[C@H]2COCC[C@H]2O1
InChIInChI=1S/C14H15F2N3O4/c15-7-14(9-5-8(19(20)21)1-2-11(9)16)10-6-22-4-3-12(10)23-13(17)18-14/h1-2,5,10,12H,3-4,6-7H2,(H2,17,18)/t10-,12+,14+/m0/s1
InChIKeyQEXXYVPPIIYTLL-ZKYQVNSYSA-N
MW327.29 g/mol
LogP1.65
Rot. Bonds3

About (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

(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 (PubChem CID 159224190) has the molecular formula C14H15F2N3O4 and a molecular weight of 327.29 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID159224190
Molecular FormulaC14H15F2N3O4
Molecular Weight327.29 g/mol
Exact Mass327.10
IUPAC Name(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
SMILESNC1=N[C@](CF)(c2cc([N+](=O)[O-])ccc2F)[C@H]2COCC[C@H]2O1
InChIInChI=1S/C14H15F2N3O4/c15-7-14(9-5-8(19(20)21)1-2-11(9)16)10-6-22-4-3-12(10)23-13(17)18-14/h1-2,5,10,12H,3-4,6-7H2,(H2,17,18)/t10-,12+,14+/m0/s1
InChIKeyQEXXYVPPIIYTLL-ZKYQVNSYSA-N
XLogP1.65
TPSA99.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.29
LogP ≤ 51.65
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'}

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-[(4S,4aS,8aR)-2-amino-4-(fluoromethyl)-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-e][1,3]oxazin-4-yl]-4-fluorophenyl]-1-[5-(fluoromethoxy)pyrazin-2-yl]ethanone
CID 160510037
N-[3-[2-amino-4-(fluoromethyl)-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-e][1,3]oxazin-4-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide
CID 166685719
6,6-difluoro-4-(2-fluoro-5-nitrophenyl)-4-methyl-4a,5,7,7a-tetrahydrocyclopenta[e][1,3]oxazin-2-amine
CID 123590586
(4R,4aS,7aS)-6,6-difluoro-4,7a-bis(fluoromethyl)-4-(2-fluoro-5-nitrophenyl)-5,7-dihydro-4aH-cyclopenta[e][1,3]oxazin-2-amine
CID 89438196
(4aR,7aR)-7a-(2-fluoro-5-nitrophenyl)-4,4a,6,7-tetrahydrofuro[3,2-d][1,3]oxazin-2-amine
CID 118399203
N-[3-[(4S,4aR,7aR)-2-amino-6,6-difluoro-4-(fluoromethyl)-4a,5,7,7a-tetrahydrocyclopenta[e][1,3]oxazin-4-yl]-4-fluorophenyl]hydroxylamine
CID 162591750
(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
5-(difluoromethyl)-5-(2-fluoro-5-nitrophenyl)-2,6-dihydro-1,4-oxazin-3-amine
CID 66665494
(4S,4aR,7aR)-4-(5-amino-3-fluoro-2-methylsulfanylphenyl)-4-(fluoromethyl)-5,6,7,7a-tetrahydro-4aH-cyclopenta[e][1,3]oxazin-2-amine
CID 144698713
(4S,5S)-4-(5-amino-2-fluorophenyl)-5-fluoro-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine
CID 86672009
(4S)-4-(2-fluoro-5-nitrophenyl)-4-methyl-6-propan-2-ylidene-5H-1,3-thiazin-2-amine
CID 58376988
N-[3-[(4S,4aS,7S,8aR)-2-amino-4-(fluoromethyl)-7-methyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-e][1,3]oxazin-4-yl]-4-fluorophenyl]-5-(fluoromethoxy)pyrazine-2-carboxamide
CID 160696094

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is NC1=N[C@](CF)(c2cc([N+](=O)[O-])ccc2F)[C@H]2COCC[C@H]2O1.
What is the InChIKey of (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?
The InChIKey is QEXXYVPPIIYTLL-ZKYQVNSYSA-N. The full InChI is InChI=1S/C14H15F2N3O4/c15-7-14(9-5-8(19(20)21)1-2-11(9)16)10-6-22-4-3-12(10)23-13(17)18-14/h1-2,5,10,12H,3-4,6-7H2,(H2,17,18)/t10-,12+,14+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 327.29 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 159224190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).