2-[3-[(4S,6S)-2-amino-4,6-bis(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(2-methyl-1,3-oxazol-4-yl)ethanone

C18H18F3N3O3 — CID 147012239

IUPAC2-[3-[(4S,6S)-2-amino-4,6-bis(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(2-methyl-1,3-oxazol-4-yl)ethanone
SMILESCc1nc(C(=O)Cc2ccc(F)c([C@]3(CF)C[C@@H](CF)OC(N)=N3)c2)co1
InChIInChI=1S/C18H18F3N3O3/c1-10-23-15(8-26-10)16(25)5-11-2-3-14(21)13(4-11)18(9-20)6-12(7-19)27-17(22)24-18/h2-4,8,12H,5-7,9H2,1H3,(H2,22,24)/t12-,18+/m0/s1
InChIKeyAUBYIKOJQGBWBJ-KPZWWZAWSA-N
MW381.35 g/mol
LogP2.79
Rot. Bonds6

About 2-[3-[(4S,6S)-2-amino-4,6-bis(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(2-methyl-1,3-oxazol-4-yl)ethanone

2-[3-[(4S,6S)-2-amino-4,6-bis(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(2-methyl-1,3-oxazol-4-yl)ethanone (PubChem CID 147012239) has the molecular formula C18H18F3N3O3 and a molecular weight of 381.35 g/mol. Its IUPAC name is 2-[3-[(4S,6S)-2-amino-4,6-bis(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(2-methyl-1,3-oxazol-4-yl)ethanone.

Molecular Properties

Compound Name2-[3-[(4S,6S)-2-amino-4,6-bis(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(2-methyl-1,3-oxazol-4-yl)ethanone
PubChem CID147012239
Molecular FormulaC18H18F3N3O3
Molecular Weight381.35 g/mol
Exact Mass381.13
IUPAC Name2-[3-[(4S,6S)-2-amino-4,6-bis(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(2-methyl-1,3-oxazol-4-yl)ethanone
SMILESCc1nc(C(=O)Cc2ccc(F)c([C@]3(CF)C[C@@H](CF)OC(N)=N3)c2)co1
InChIInChI=1S/C18H18F3N3O3/c1-10-23-15(8-26-10)16(25)5-11-2-3-14(21)13(4-11)18(9-20)6-12(7-19)27-17(22)24-18/h2-4,8,12H,5-7,9H2,1H3,(H2,22,24)/t12-,18+/m0/s1
InChIKeyAUBYIKOJQGBWBJ-KPZWWZAWSA-N
XLogP2.79
TPSA90.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.35
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[3-[(4S,6S)-2-amino-4,6-bis(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(2-methyl-1,3-oxazol-4-yl)ethanone with MolForge

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Related Compounds

2-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone
CID 158527732
N-[3-[2-amino-4,6-bis(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
CID 169493682
2-[3-[(4S,6R)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-methoxypyrazin-2-yl)ethanone
CID 159424151
2-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-[5-(difluoromethyl)pyrazin-2-yl]ethanone
CID 152891450
2-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-[5-(2,2,2-trifluoroethoxy)pyrazin-2-yl]ethanone
CID 158829065
2-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-chloro-3-methyl-2-pyridinyl)ethanethione
CID 148569599
2-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-chloro-2-pyridinyl)ethanethione
CID 160593856
N-[3-[(4S)-2-amino-4-ethyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-2-methyl-1,3-oxazole-4-carboxamide
CID 53230335
2-amino-6-[5-[2-(2-chloro-1,3-oxazol-4-yl)-2-oxoethyl]-2-fluorophenyl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 58448709
2-[3-[(2S,5R)-6-amino-5-fluoro-2,5-bis(fluoromethyl)-3,4-dihydropyridin-2-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone
CID 162098531
2-[3-[(4R,5R,6S)-2-amino-6-(fluoromethyl)-5-methoxy-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone
CID 162149917
2-[3-[5-amino-3-(difluoromethyl)-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-(5-methylpyrazin-2-yl)ethanone
CID 158136189

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4S,6S)-2-amino-4,6-bis(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(2-methyl-1,3-oxazol-4-yl)ethanone?
The IUPAC name of 2-[3-[(4S,6S)-2-amino-4,6-bis(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(2-methyl-1,3-oxazol-4-yl)ethanone (CID 147012239) is 2-[3-[(4S,6S)-2-amino-4,6-bis(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(2-methyl-1,3-oxazol-4-yl)ethanone.
What is the SMILES notation for 2-[3-[(4S,6S)-2-amino-4,6-bis(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(2-methyl-1,3-oxazol-4-yl)ethanone?
The canonical SMILES for 2-[3-[(4S,6S)-2-amino-4,6-bis(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(2-methyl-1,3-oxazol-4-yl)ethanone is Cc1nc(C(=O)Cc2ccc(F)c([C@]3(CF)C[C@@H](CF)OC(N)=N3)c2)co1.
What is the InChIKey of 2-[3-[(4S,6S)-2-amino-4,6-bis(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(2-methyl-1,3-oxazol-4-yl)ethanone?
The InChIKey is AUBYIKOJQGBWBJ-KPZWWZAWSA-N. The full InChI is InChI=1S/C18H18F3N3O3/c1-10-23-15(8-26-10)16(25)5-11-2-3-14(21)13(4-11)18(9-20)6-12(7-19)27-17(22)24-18/h2-4,8,12H,5-7,9H2,1H3,(H2,22,24)/t12-,18+/m0/s1.
What are the key properties of 2-[3-[(4S,6S)-2-amino-4,6-bis(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(2-methyl-1,3-oxazol-4-yl)ethanone?
2-[3-[(4S,6S)-2-amino-4,6-bis(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(2-methyl-1,3-oxazol-4-yl)ethanone has a molecular weight of 381.35 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4S,6S)-2-amino-4,6-bis(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(2-methyl-1,3-oxazol-4-yl)ethanone is sourced from PubChem (CID 147012239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).