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

C20H20F4N4O3 — CID 140778571

IUPAC2-[3-[(4S,5R,6S)-2-amino-6-(difluoromethyl)-4,5-dimethyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-[5-(fluoromethoxy)pyrazin-2-yl]ethanone
SMILESC[C@H]1[C@@H](C(F)F)OC(N)=N[C@]1(C)c1cc(CC(=O)c2cnc(OCF)cn2)ccc1F
InChIInChI=1S/C20H20F4N4O3/c1-10-17(18(23)24)31-19(25)28-20(10,2)12-5-11(3-4-13(12)22)6-15(29)14-7-27-16(8-26-14)30-9-21/h3-5,7-8,10,17-18H,6,9H2,1-2H3,(H2,25,28)/t10-,17-,20-/m0/s1
InChIKeyCCQLEYJNBRMMLJ-DBYMYYNTSA-N
MW440.40 g/mol
LogP3.18
Rot. Bonds7

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

2-[3-[(4S,5R,6S)-2-amino-6-(difluoromethyl)-4,5-dimethyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-[5-(fluoromethoxy)pyrazin-2-yl]ethanone (PubChem CID 140778571) has the molecular formula C20H20F4N4O3 and a molecular weight of 440.40 g/mol. Its IUPAC name is 2-[3-[(4S,5R,6S)-2-amino-6-(difluoromethyl)-4,5-dimethyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-[5-(fluoromethoxy)pyrazin-2-yl]ethanone.

Molecular Properties

Compound Name2-[3-[(4S,5R,6S)-2-amino-6-(difluoromethyl)-4,5-dimethyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-[5-(fluoromethoxy)pyrazin-2-yl]ethanone
PubChem CID140778571
Molecular FormulaC20H20F4N4O3
Molecular Weight440.40 g/mol
Exact Mass440.15
IUPAC Name2-[3-[(4S,5R,6S)-2-amino-6-(difluoromethyl)-4,5-dimethyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-[5-(fluoromethoxy)pyrazin-2-yl]ethanone
SMILESC[C@H]1[C@@H](C(F)F)OC(N)=N[C@]1(C)c1cc(CC(=O)c2cnc(OCF)cn2)ccc1F
InChIInChI=1S/C20H20F4N4O3/c1-10-17(18(23)24)31-19(25)28-20(10,2)12-5-11(3-4-13(12)22)6-15(29)14-7-27-16(8-26-14)30-9-21/h3-5,7-8,10,17-18H,6,9H2,1-2H3,(H2,25,28)/t10-,17-,20-/m0/s1
InChIKeyCCQLEYJNBRMMLJ-DBYMYYNTSA-N
XLogP3.18
TPSA99.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.40
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[3-[(4S,5R,6S)-2-amino-6-(difluoromethyl)-4,5-dimethyl-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-[(4S,5R,6S)-2-amino-6-(difluoromethyl)-4,5-dimethyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-[5-(fluoromethoxy)pyrazin-2-yl]ethanone?
The IUPAC name of 2-[3-[(4S,5R,6S)-2-amino-6-(difluoromethyl)-4,5-dimethyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-[5-(fluoromethoxy)pyrazin-2-yl]ethanone (CID 140778571) is 2-[3-[(4S,5R,6S)-2-amino-6-(difluoromethyl)-4,5-dimethyl-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-[(4S,5R,6S)-2-amino-6-(difluoromethyl)-4,5-dimethyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-[5-(fluoromethoxy)pyrazin-2-yl]ethanone?
The canonical SMILES for 2-[3-[(4S,5R,6S)-2-amino-6-(difluoromethyl)-4,5-dimethyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-[5-(fluoromethoxy)pyrazin-2-yl]ethanone is C[C@H]1[C@@H](C(F)F)OC(N)=N[C@]1(C)c1cc(CC(=O)c2cnc(OCF)cn2)ccc1F.
What is the InChIKey of 2-[3-[(4S,5R,6S)-2-amino-6-(difluoromethyl)-4,5-dimethyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-[5-(fluoromethoxy)pyrazin-2-yl]ethanone?
The InChIKey is CCQLEYJNBRMMLJ-DBYMYYNTSA-N. The full InChI is InChI=1S/C20H20F4N4O3/c1-10-17(18(23)24)31-19(25)28-20(10,2)12-5-11(3-4-13(12)22)6-15(29)14-7-27-16(8-26-14)30-9-21/h3-5,7-8,10,17-18H,6,9H2,1-2H3,(H2,25,28)/t10-,17-,20-/m0/s1.
What are the key properties of 2-[3-[(4S,5R,6S)-2-amino-6-(difluoromethyl)-4,5-dimethyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-[5-(fluoromethoxy)pyrazin-2-yl]ethanone?
2-[3-[(4S,5R,6S)-2-amino-6-(difluoromethyl)-4,5-dimethyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-[5-(fluoromethoxy)pyrazin-2-yl]ethanone has a molecular weight of 440.40 g/mol, XLogP of 3.18, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4S,5R,6S)-2-amino-6-(difluoromethyl)-4,5-dimethyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-[5-(fluoromethoxy)pyrazin-2-yl]ethanone is sourced from PubChem (CID 140778571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).