2-[3-[(4R,5R,6S)-2-amino-5-fluoro-6-(1-fluorocyclopropyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-[5-(fluoromethoxy)pyrazin-2-yl]ethanone

C21H20F4N4O3 — CID 140778567

IUPAC2-[3-[(4R,5R,6S)-2-amino-5-fluoro-6-(1-fluorocyclopropyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-[5-(fluoromethoxy)pyrazin-2-yl]ethanone
SMILESC[C@]1(c2cc(CC(=O)c3cnc(OCF)cn3)ccc2F)N=C(N)O[C@H](C2(F)CC2)[C@@H]1F
InChIInChI=1S/C21H20F4N4O3/c1-20(17(24)18(21(25)4-5-21)32-19(26)29-20)12-6-11(2-3-13(12)23)7-15(30)14-8-28-16(9-27-14)31-10-22/h2-3,6,8-9,17-18H,4-5,7,10H2,1H3,(H2,26,29)/t17-,18-,20+/m0/s1
InChIKeyRKWGKQOOWITLHP-CMKODMSKSA-N
MW452.41 g/mol
LogP3.12
Rot. Bonds7

About 2-[3-[(4R,5R,6S)-2-amino-5-fluoro-6-(1-fluorocyclopropyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-[5-(fluoromethoxy)pyrazin-2-yl]ethanone

2-[3-[(4R,5R,6S)-2-amino-5-fluoro-6-(1-fluorocyclopropyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-[5-(fluoromethoxy)pyrazin-2-yl]ethanone (PubChem CID 140778567) has the molecular formula C21H20F4N4O3 and a molecular weight of 452.41 g/mol. Its IUPAC name is 2-[3-[(4R,5R,6S)-2-amino-5-fluoro-6-(1-fluorocyclopropyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-[5-(fluoromethoxy)pyrazin-2-yl]ethanone.

Molecular Properties

Compound Name2-[3-[(4R,5R,6S)-2-amino-5-fluoro-6-(1-fluorocyclopropyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-[5-(fluoromethoxy)pyrazin-2-yl]ethanone
PubChem CID140778567
Molecular FormulaC21H20F4N4O3
Molecular Weight452.41 g/mol
Exact Mass452.15
IUPAC Name2-[3-[(4R,5R,6S)-2-amino-5-fluoro-6-(1-fluorocyclopropyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-[5-(fluoromethoxy)pyrazin-2-yl]ethanone
SMILESC[C@]1(c2cc(CC(=O)c3cnc(OCF)cn3)ccc2F)N=C(N)O[C@H](C2(F)CC2)[C@@H]1F
InChIInChI=1S/C21H20F4N4O3/c1-20(17(24)18(21(25)4-5-21)32-19(26)29-20)12-6-11(2-3-13(12)23)7-15(30)14-8-28-16(9-27-14)31-10-22/h2-3,6,8-9,17-18H,4-5,7,10H2,1H3,(H2,26,29)/t17-,18-,20+/m0/s1
InChIKeyRKWGKQOOWITLHP-CMKODMSKSA-N
XLogP3.12
TPSA99.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.41
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[3-[(4R,5R,6S)-2-amino-5-fluoro-6-(1-fluorocyclopropyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-[5-(fluoromethoxy)pyrazin-2-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4R,5R,6S)-2-amino-5-fluoro-6-(1-fluorocyclopropyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-[5-(fluoromethoxy)pyrazin-2-yl]ethanone?
The IUPAC name of 2-[3-[(4R,5R,6S)-2-amino-5-fluoro-6-(1-fluorocyclopropyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-[5-(fluoromethoxy)pyrazin-2-yl]ethanone (CID 140778567) is 2-[3-[(4R,5R,6S)-2-amino-5-fluoro-6-(1-fluorocyclopropyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-[5-(fluoromethoxy)pyrazin-2-yl]ethanone.
What is the SMILES notation for 2-[3-[(4R,5R,6S)-2-amino-5-fluoro-6-(1-fluorocyclopropyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-[5-(fluoromethoxy)pyrazin-2-yl]ethanone?
The canonical SMILES for 2-[3-[(4R,5R,6S)-2-amino-5-fluoro-6-(1-fluorocyclopropyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-[5-(fluoromethoxy)pyrazin-2-yl]ethanone is C[C@]1(c2cc(CC(=O)c3cnc(OCF)cn3)ccc2F)N=C(N)O[C@H](C2(F)CC2)[C@@H]1F.
What is the InChIKey of 2-[3-[(4R,5R,6S)-2-amino-5-fluoro-6-(1-fluorocyclopropyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-[5-(fluoromethoxy)pyrazin-2-yl]ethanone?
The InChIKey is RKWGKQOOWITLHP-CMKODMSKSA-N. The full InChI is InChI=1S/C21H20F4N4O3/c1-20(17(24)18(21(25)4-5-21)32-19(26)29-20)12-6-11(2-3-13(12)23)7-15(30)14-8-28-16(9-27-14)31-10-22/h2-3,6,8-9,17-18H,4-5,7,10H2,1H3,(H2,26,29)/t17-,18-,20+/m0/s1.
What are the key properties of 2-[3-[(4R,5R,6S)-2-amino-5-fluoro-6-(1-fluorocyclopropyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-[5-(fluoromethoxy)pyrazin-2-yl]ethanone?
2-[3-[(4R,5R,6S)-2-amino-5-fluoro-6-(1-fluorocyclopropyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-[5-(fluoromethoxy)pyrazin-2-yl]ethanone has a molecular weight of 452.41 g/mol, XLogP of 3.12, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4R,5R,6S)-2-amino-5-fluoro-6-(1-fluorocyclopropyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-[5-(fluoromethoxy)pyrazin-2-yl]ethanone is sourced from PubChem (CID 140778567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).