3-[(4R,5S)-2-amino-5-fluoro-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorobenzamide

C12H12F3N3O2 — CID 70815778

IUPAC3-[(4R,5S)-2-amino-5-fluoro-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorobenzamide
SMILESNC(=O)c1ccc(F)c([C@]2(CF)N=C(N)OC[C@H]2F)c1
InChIInChI=1S/C12H12F3N3O2/c13-5-12(9(15)4-20-11(17)18-12)7-3-6(10(16)19)1-2-8(7)14/h1-3,9H,4-5H2,(H2,16,19)(H2,17,18)/t9-,12+/m1/s1
InChIKeyRFPKZEFFLZWPRG-SKDRFNHKSA-N
MW287.24 g/mol
LogP0.77
Rot. Bonds3

About 3-[(4R,5S)-2-amino-5-fluoro-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorobenzamide

3-[(4R,5S)-2-amino-5-fluoro-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorobenzamide (PubChem CID 70815778) has the molecular formula C12H12F3N3O2 and a molecular weight of 287.24 g/mol. Its IUPAC name is 3-[(4R,5S)-2-amino-5-fluoro-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorobenzamide.

Molecular Properties

Compound Name3-[(4R,5S)-2-amino-5-fluoro-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorobenzamide
PubChem CID70815778
Molecular FormulaC12H12F3N3O2
Molecular Weight287.24 g/mol
Exact Mass287.09
IUPAC Name3-[(4R,5S)-2-amino-5-fluoro-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorobenzamide
SMILESNC(=O)c1ccc(F)c([C@]2(CF)N=C(N)OC[C@H]2F)c1
InChIInChI=1S/C12H12F3N3O2/c13-5-12(9(15)4-20-11(17)18-12)7-3-6(10(16)19)1-2-8(7)14/h1-3,9H,4-5H2,(H2,16,19)(H2,17,18)/t9-,12+/m1/s1
InChIKeyRFPKZEFFLZWPRG-SKDRFNHKSA-N
XLogP0.77
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.24
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[(4R,5S)-2-amino-5-fluoro-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorobenzamide with MolForge

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Related Compounds

(4S,5S)-4-(5-amino-2-fluorophenyl)-5-fluoro-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine
CID 86672009
3-[(4aS,7aS)-2-amino-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-7a-yl]-4-fluorobenzamide
CID 70869867
N-[3-[(4S,5S)-2-amino-5-fluoro-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 66559097
3-[(5R)-3-amino-5,6,6-trimethyl-2H-1,4-oxazin-5-yl]-4-fluorobenzamide
CID 70306275
3-[(4R,4aR,7aR)-2-amino-5,5-difluoro-4-methyl-4a,6,7,7a-tetrahydrocyclopenta[e][1,3]oxazin-4-yl]-4-fluorobenzamide
CID 90021262
3-[(3S)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorobenzamide;hydrochloride
CID 67979246
3-[(5S)-3-amino-5-(difluoromethyl)-6,7-dihydro-2H-1,4-oxazepin-5-yl]-4-fluorobenzamide
CID 67979202
N-[3-[(1R,5S,6R)-3-amino-5-(fluoromethyl)-2-oxa-7-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide
CID 90401172
(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
(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
2-[3-[(4R,5R)-2-amino-5-fluoro-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-[5-(2,2-difluoroethoxy)pyrazin-2-yl]ethanone
CID 147940142
4-fluoro-3-[(3R,6S)-5-methoxy-3-methyl-6-phenyl-2,6-dihydro-1,4-oxazin-3-yl]benzamide
CID 70307164

Frequently Asked Questions

What is the IUPAC name of 3-[(4R,5S)-2-amino-5-fluoro-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorobenzamide?
The IUPAC name of 3-[(4R,5S)-2-amino-5-fluoro-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorobenzamide (CID 70815778) is 3-[(4R,5S)-2-amino-5-fluoro-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorobenzamide.
What is the SMILES notation for 3-[(4R,5S)-2-amino-5-fluoro-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorobenzamide?
The canonical SMILES for 3-[(4R,5S)-2-amino-5-fluoro-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorobenzamide is NC(=O)c1ccc(F)c([C@]2(CF)N=C(N)OC[C@H]2F)c1.
What is the InChIKey of 3-[(4R,5S)-2-amino-5-fluoro-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorobenzamide?
The InChIKey is RFPKZEFFLZWPRG-SKDRFNHKSA-N. The full InChI is InChI=1S/C12H12F3N3O2/c13-5-12(9(15)4-20-11(17)18-12)7-3-6(10(16)19)1-2-8(7)14/h1-3,9H,4-5H2,(H2,16,19)(H2,17,18)/t9-,12+/m1/s1.
What are the key properties of 3-[(4R,5S)-2-amino-5-fluoro-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorobenzamide?
3-[(4R,5S)-2-amino-5-fluoro-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorobenzamide has a molecular weight of 287.24 g/mol, XLogP of 0.77, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4R,5S)-2-amino-5-fluoro-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorobenzamide is sourced from PubChem (CID 70815778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).