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

C21H21F3N4O4 — CID 160510037

IUPAC2-[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
SMILESNC1=N[C@](CF)(c2cc(CC(=O)c3cnc(OCF)cn3)ccc2F)[C@H]2COCC[C@H]2O1
InChIInChI=1S/C21H21F3N4O4/c22-10-21(14-9-30-4-3-18(14)32-20(25)28-21)13-5-12(1-2-15(13)24)6-17(29)16-7-27-19(8-26-16)31-11-23/h1-2,5,7-8,14,18H,3-4,6,9-11H2,(H2,25,28)/t14-,18+,21+/m0/s1
InChIKeyXBFSZXBPUKBHNJ-FIKMYACPSA-N
MW450.42 g/mol
LogP2.26
Rot. Bonds7

About 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

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 (PubChem CID 160510037) has the molecular formula C21H21F3N4O4 and a molecular weight of 450.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID160510037
Molecular FormulaC21H21F3N4O4
Molecular Weight450.42 g/mol
Exact Mass450.15
IUPAC Name2-[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
SMILESNC1=N[C@](CF)(c2cc(CC(=O)c3cnc(OCF)cn3)ccc2F)[C@H]2COCC[C@H]2O1
InChIInChI=1S/C21H21F3N4O4/c22-10-21(14-9-30-4-3-18(14)32-20(25)28-21)13-5-12(1-2-15(13)24)6-17(29)16-7-27-19(8-26-16)31-11-23/h1-2,5,7-8,14,18H,3-4,6,9-11H2,(H2,25,28)/t14-,18+,21+/m0/s1
InChIKeyXBFSZXBPUKBHNJ-FIKMYACPSA-N
XLogP2.26
TPSA108.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.42
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

2-[3-[(1R,5S,6R)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-but-2-ynoxypyrazin-2-yl)ethanone
CID 158031979
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
(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
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
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
N-[3-[(4S,4aS,7S,8aR)-2-amino-4,7-bis(fluoromethyl)-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-e][1,3]oxazin-4-yl]-4-fluorophenyl]-5-(fluoromethoxy)pyrazine-2-carboxamide
CID 166685680
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]-5-(fluoromethoxy)pyrazine-2-carboxamide
CID 71516975
2-[3-[(4S,4aS,5R,7aS)-2-amino-5-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-4-yl]-4-fluorophenyl]-1-[5-(fluoromethoxy)pyrazin-2-yl]ethanone
CID 160521999
N-[3-[2-amino-5-ethyl-4-(fluoromethyl)-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-e][1,3]oxazin-4-yl]-4-fluorophenyl]-5-(fluoromethoxy)pyrazine-2-carboxamide
CID 166685721
2-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-[5-(fluoromethoxy)-2-pyridinyl]ethanone
CID 148972881
2-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-prop-2-enoxypyrazin-2-yl)ethanone
CID 160556849
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is NC1=N[C@](CF)(c2cc(CC(=O)c3cnc(OCF)cn3)ccc2F)[C@H]2COCC[C@H]2O1.
What is the InChIKey of 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?
The InChIKey is XBFSZXBPUKBHNJ-FIKMYACPSA-N. The full InChI is InChI=1S/C21H21F3N4O4/c22-10-21(14-9-30-4-3-18(14)32-20(25)28-21)13-5-12(1-2-15(13)24)6-17(29)16-7-27-19(8-26-16)31-11-23/h1-2,5,7-8,14,18H,3-4,6,9-11H2,(H2,25,28)/t14-,18+,21+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 450.42 g/mol, XLogP of 2.26, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160510037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).