2-[3-[(4R,5R,6S)-2-amino-6-(1,1-difluoroethyl)-5-fluoro-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-isocyano-2-pyridinyl)ethanone

C21H18F4N4O2 — CID 140778569

IUPAC2-[3-[(4R,5R,6S)-2-amino-6-(1,1-difluoroethyl)-5-fluoro-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-isocyano-2-pyridinyl)ethanone
SMILES[C-]#[N+]c1ccc(C(=O)Cc2ccc(F)c([C@@]3(C)N=C(N)O[C@H](C(C)(F)F)[C@@H]3F)c2)nc1
InChIInChI=1S/C21H18F4N4O2/c1-20(17(23)18(21(2,24)25)31-19(26)29-20)13-8-11(4-6-14(13)22)9-16(30)15-7-5-12(27-3)10-28-15/h4-8,10,17-18H,9H2,1-2H3,(H2,26,29)/t17-,18-,20+/m0/s1
InChIKeyVLBBLBOKEKGBQB-CMKODMSKSA-N
MW434.39 g/mol
LogP4.12
Rot. Bonds5

About 2-[3-[(4R,5R,6S)-2-amino-6-(1,1-difluoroethyl)-5-fluoro-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-isocyano-2-pyridinyl)ethanone

2-[3-[(4R,5R,6S)-2-amino-6-(1,1-difluoroethyl)-5-fluoro-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-isocyano-2-pyridinyl)ethanone (PubChem CID 140778569) has the molecular formula C21H18F4N4O2 and a molecular weight of 434.39 g/mol. Its IUPAC name is 2-[3-[(4R,5R,6S)-2-amino-6-(1,1-difluoroethyl)-5-fluoro-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-isocyano-2-pyridinyl)ethanone.

Molecular Properties

Compound Name2-[3-[(4R,5R,6S)-2-amino-6-(1,1-difluoroethyl)-5-fluoro-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-isocyano-2-pyridinyl)ethanone
PubChem CID140778569
Molecular FormulaC21H18F4N4O2
Molecular Weight434.39 g/mol
Exact Mass434.14
IUPAC Name2-[3-[(4R,5R,6S)-2-amino-6-(1,1-difluoroethyl)-5-fluoro-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-isocyano-2-pyridinyl)ethanone
SMILES[C-]#[N+]c1ccc(C(=O)Cc2ccc(F)c([C@@]3(C)N=C(N)O[C@H](C(C)(F)F)[C@@H]3F)c2)nc1
InChIInChI=1S/C21H18F4N4O2/c1-20(17(23)18(21(2,24)25)31-19(26)29-20)13-8-11(4-6-14(13)22)9-16(30)15-7-5-12(27-3)10-28-15/h4-8,10,17-18H,9H2,1-2H3,(H2,26,29)/t17-,18-,20+/m0/s1
InChIKeyVLBBLBOKEKGBQB-CMKODMSKSA-N
XLogP4.12
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.39
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4R,5R,6S)-2-amino-6-(1,1-difluoroethyl)-5-fluoro-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-isocyano-2-pyridinyl)ethanone?
The IUPAC name of 2-[3-[(4R,5R,6S)-2-amino-6-(1,1-difluoroethyl)-5-fluoro-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-isocyano-2-pyridinyl)ethanone (CID 140778569) is 2-[3-[(4R,5R,6S)-2-amino-6-(1,1-difluoroethyl)-5-fluoro-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-isocyano-2-pyridinyl)ethanone.
What is the SMILES notation for 2-[3-[(4R,5R,6S)-2-amino-6-(1,1-difluoroethyl)-5-fluoro-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-isocyano-2-pyridinyl)ethanone?
The canonical SMILES for 2-[3-[(4R,5R,6S)-2-amino-6-(1,1-difluoroethyl)-5-fluoro-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-isocyano-2-pyridinyl)ethanone is [C-]#[N+]c1ccc(C(=O)Cc2ccc(F)c([C@@]3(C)N=C(N)O[C@H](C(C)(F)F)[C@@H]3F)c2)nc1.
What is the InChIKey of 2-[3-[(4R,5R,6S)-2-amino-6-(1,1-difluoroethyl)-5-fluoro-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-isocyano-2-pyridinyl)ethanone?
The InChIKey is VLBBLBOKEKGBQB-CMKODMSKSA-N. The full InChI is InChI=1S/C21H18F4N4O2/c1-20(17(23)18(21(2,24)25)31-19(26)29-20)13-8-11(4-6-14(13)22)9-16(30)15-7-5-12(27-3)10-28-15/h4-8,10,17-18H,9H2,1-2H3,(H2,26,29)/t17-,18-,20+/m0/s1.
What are the key properties of 2-[3-[(4R,5R,6S)-2-amino-6-(1,1-difluoroethyl)-5-fluoro-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-isocyano-2-pyridinyl)ethanone?
2-[3-[(4R,5R,6S)-2-amino-6-(1,1-difluoroethyl)-5-fluoro-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-isocyano-2-pyridinyl)ethanone has a molecular weight of 434.39 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4R,5R,6S)-2-amino-6-(1,1-difluoroethyl)-5-fluoro-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-isocyano-2-pyridinyl)ethanone is sourced from PubChem (CID 140778569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).