2-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-1-(5-methoxy-3-methylpyrazin-2-yl)ethanone

C19H19F3N4O3 — CID 58118847

IUPAC2-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-1-(5-methoxy-3-methylpyrazin-2-yl)ethanone
SMILESCOc1cnc(C(=O)Cc2ccc(F)c([C@]3(C(F)F)COCC(N)=N3)c2)c(C)n1
InChIInChI=1S/C19H19F3N4O3/c1-10-17(24-7-16(25-10)28-2)14(27)6-11-3-4-13(20)12(5-11)19(18(21)22)9-29-8-15(23)26-19/h3-5,7,18H,6,8-9H2,1-2H3,(H2,23,26)/t19-/m0/s1
InChIKeyVXCOARPQHRQYQU-IBGZPJMESA-N
MW408.38 g/mol
LogP2.21
Rot. Bonds6

About 2-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-1-(5-methoxy-3-methylpyrazin-2-yl)ethanone

2-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-1-(5-methoxy-3-methylpyrazin-2-yl)ethanone (PubChem CID 58118847) has the molecular formula C19H19F3N4O3 and a molecular weight of 408.38 g/mol. Its IUPAC name is 2-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-1-(5-methoxy-3-methylpyrazin-2-yl)ethanone.

Molecular Properties

Compound Name2-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-1-(5-methoxy-3-methylpyrazin-2-yl)ethanone
PubChem CID58118847
Molecular FormulaC19H19F3N4O3
Molecular Weight408.38 g/mol
Exact Mass408.14
IUPAC Name2-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-1-(5-methoxy-3-methylpyrazin-2-yl)ethanone
SMILESCOc1cnc(C(=O)Cc2ccc(F)c([C@]3(C(F)F)COCC(N)=N3)c2)c(C)n1
InChIInChI=1S/C19H19F3N4O3/c1-10-17(24-7-16(25-10)28-2)14(27)6-11-3-4-13(20)12(5-11)19(18(21)22)9-29-8-15(23)26-19/h3-5,7,18H,6,8-9H2,1-2H3,(H2,23,26)/t19-/m0/s1
InChIKeyVXCOARPQHRQYQU-IBGZPJMESA-N
XLogP2.21
TPSA99.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.38
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-1-(5-methoxy-3-methylpyrazin-2-yl)ethanone with MolForge

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Related Compounds

5-amino-6-[2-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile
CID 161202676
2-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-1-(5-chloropyrazin-2-yl)ethanone
CID 58118845
4-[2-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]acetyl]cyclohexa-2,4-dien-1-one
CID 58118816
N-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide
CID 66666032
2-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-(5-methoxypyrazin-2-yl)ethanone;formic acid
CID 157310645
N-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-5-chloro-3-(methoxymethyl)pyridine-2-carboxamide
CID 70374609
3-[(3S)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorobenzamide;hydrochloride
CID 67979246
N-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-5-methylpyrazine-2-carboxamide
CID 50914687
2-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-[5-(fluoromethoxy)pyrazin-2-yl]ethanone
CID 58563093
2-[3-[5-amino-3-(difluoromethyl)-1-(2-methoxyacetyl)-2,6-dihydropyrazin-3-yl]-4-fluorophenyl]-1-(5-bromo-3-methyl-2-pyridinyl)ethanone
CID 161479078
2-[3-[(3S)-5-amino-3-(fluoromethyl)-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-(3,5-dimethoxypyrazin-2-yl)ethanone
CID 158560160
2-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-(3,5-difluoro-2-pyridinyl)ethanone;formic acid
CID 158794109

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-1-(5-methoxy-3-methylpyrazin-2-yl)ethanone?
The IUPAC name of 2-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-1-(5-methoxy-3-methylpyrazin-2-yl)ethanone (CID 58118847) is 2-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-1-(5-methoxy-3-methylpyrazin-2-yl)ethanone.
What is the SMILES notation for 2-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-1-(5-methoxy-3-methylpyrazin-2-yl)ethanone?
The canonical SMILES for 2-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-1-(5-methoxy-3-methylpyrazin-2-yl)ethanone is COc1cnc(C(=O)Cc2ccc(F)c([C@]3(C(F)F)COCC(N)=N3)c2)c(C)n1.
What is the InChIKey of 2-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-1-(5-methoxy-3-methylpyrazin-2-yl)ethanone?
The InChIKey is VXCOARPQHRQYQU-IBGZPJMESA-N. The full InChI is InChI=1S/C19H19F3N4O3/c1-10-17(24-7-16(25-10)28-2)14(27)6-11-3-4-13(20)12(5-11)19(18(21)22)9-29-8-15(23)26-19/h3-5,7,18H,6,8-9H2,1-2H3,(H2,23,26)/t19-/m0/s1.
What are the key properties of 2-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-1-(5-methoxy-3-methylpyrazin-2-yl)ethanone?
2-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-1-(5-methoxy-3-methylpyrazin-2-yl)ethanone has a molecular weight of 408.38 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-1-(5-methoxy-3-methylpyrazin-2-yl)ethanone is sourced from PubChem (CID 58118847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).