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

C22H21F5N4O3 — CID 140778562

IUPAC2-[3-[(4R,5R,6S)-2-amino-6-[cyclopropyl(difluoro)methyl]-5-fluoro-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](C(F)(F)C2CC2)[C@@H]1F
InChIInChI=1S/C22H21F5N4O3/c1-21(18(25)19(34-20(28)31-21)22(26,27)12-3-4-12)13-6-11(2-5-14(13)24)7-16(32)15-8-30-17(9-29-15)33-10-23/h2,5-6,8-9,12,18-19H,3-4,7,10H2,1H3,(H2,28,31)/t18-,19-,21+/m0/s1
InChIKeyZTXWVZDPCZOVML-IRFCIJBXSA-N
MW484.43 g/mol
LogP3.66
Rot. Bonds8

About 2-[3-[(4R,5R,6S)-2-amino-6-[cyclopropyl(difluoro)methyl]-5-fluoro-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-6-[cyclopropyl(difluoro)methyl]-5-fluoro-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-[5-(fluoromethoxy)pyrazin-2-yl]ethanone (PubChem CID 140778562) has the molecular formula C22H21F5N4O3 and a molecular weight of 484.43 g/mol. Its IUPAC name is 2-[3-[(4R,5R,6S)-2-amino-6-[cyclopropyl(difluoro)methyl]-5-fluoro-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-6-[cyclopropyl(difluoro)methyl]-5-fluoro-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-[5-(fluoromethoxy)pyrazin-2-yl]ethanone
PubChem CID140778562
Molecular FormulaC22H21F5N4O3
Molecular Weight484.43 g/mol
Exact Mass484.15
IUPAC Name2-[3-[(4R,5R,6S)-2-amino-6-[cyclopropyl(difluoro)methyl]-5-fluoro-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](C(F)(F)C2CC2)[C@@H]1F
InChIInChI=1S/C22H21F5N4O3/c1-21(18(25)19(34-20(28)31-21)22(26,27)12-3-4-12)13-6-11(2-5-14(13)24)7-16(32)15-8-30-17(9-29-15)33-10-23/h2,5-6,8-9,12,18-19H,3-4,7,10H2,1H3,(H2,28,31)/t18-,19-,21+/m0/s1
InChIKeyZTXWVZDPCZOVML-IRFCIJBXSA-N
XLogP3.66
TPSA99.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.43
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[3-[(4R,5R,6S)-2-amino-6-[cyclopropyl(difluoro)methyl]-5-fluoro-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-6-[cyclopropyl(difluoro)methyl]-5-fluoro-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-6-[cyclopropyl(difluoro)methyl]-5-fluoro-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-[5-(fluoromethoxy)pyrazin-2-yl]ethanone (CID 140778562) is 2-[3-[(4R,5R,6S)-2-amino-6-[cyclopropyl(difluoro)methyl]-5-fluoro-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-6-[cyclopropyl(difluoro)methyl]-5-fluoro-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-6-[cyclopropyl(difluoro)methyl]-5-fluoro-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](C(F)(F)C2CC2)[C@@H]1F.
What is the InChIKey of 2-[3-[(4R,5R,6S)-2-amino-6-[cyclopropyl(difluoro)methyl]-5-fluoro-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-[5-(fluoromethoxy)pyrazin-2-yl]ethanone?
The InChIKey is ZTXWVZDPCZOVML-IRFCIJBXSA-N. The full InChI is InChI=1S/C22H21F5N4O3/c1-21(18(25)19(34-20(28)31-21)22(26,27)12-3-4-12)13-6-11(2-5-14(13)24)7-16(32)15-8-30-17(9-29-15)33-10-23/h2,5-6,8-9,12,18-19H,3-4,7,10H2,1H3,(H2,28,31)/t18-,19-,21+/m0/s1.
What are the key properties of 2-[3-[(4R,5R,6S)-2-amino-6-[cyclopropyl(difluoro)methyl]-5-fluoro-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-6-[cyclopropyl(difluoro)methyl]-5-fluoro-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-[5-(fluoromethoxy)pyrazin-2-yl]ethanone has a molecular weight of 484.43 g/mol, XLogP of 3.66, 8 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-6-[cyclopropyl(difluoro)methyl]-5-fluoro-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-[5-(fluoromethoxy)pyrazin-2-yl]ethanone is sourced from PubChem (CID 140778562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).