3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-5-[2-(5-isocyano-3-methyl-2-pyridinyl)-2-oxoethyl]-1-methylpyridin-2-one

C21H20F3N5O3 — CID 159732920

About 3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-5-[2-(5-isocyano-3-methyl-2-pyridinyl)-2-oxoethyl]-1-methylpyridin-2-one

3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-5-[2-(5-isocyano-3-methyl-2-pyridinyl)-2-oxoethyl]-1-methylpyridin-2-one (PubChem CID 159732920) has the molecular formula C21H20F3N5O3 and a molecular weight of 447.42 g/mol. Its IUPAC name is 3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-5-[2-(5-isocyano-3-methyl-2-pyridinyl)-2-oxoethyl]-1-methylpyridin-2-one.

Molecular Properties

• Compound Name: 3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-5-[2-(5-isocyano-3-methyl-2-pyridinyl)-2-oxoethyl]-1-methylpyridin-2-one
• PubChem CID: 159732920
• Molecular Formula: C21H20F3N5O3
• Molecular Weight: 447.42 g/mol
• Exact Mass: 447.15
• IUPAC Name: 3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-5-[2-(5-isocyano-3-methyl-2-pyridinyl)-2-oxoethyl]-1-methylpyridin-2-one
• SMILES: [C-]#[N+]c1cnc(C(=O)Cc2cc([C@]3(C)C[C@@H](C(F)(F)F)OC(N)=N3)c(=O)n(C)c2)c(C)c1
• InChI: InChI=1S/C21H20F3N5O3/c1-11-5-13(26-3)9-27-17(11)15(30)7-12-6-14(18(31)29(4)10-12)20(2)8-16(21(22,23)24)32-19(25)28-20/h5-6,9-10,16H,7-8H2,1-2,4H3,(H2,25,28)/t16-,20-/m0/s1
• InChIKey: NBLSMYNUTAPNAW-JXFKEZNVSA-N
• XLogP: 2.95
• TPSA: 103.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.42
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-5-[2-(5-isocyano-3-methyl-2-pyridinyl)-2-oxoethyl]-1-methylpyridin-2-one?

The IUPAC name of 3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-5-[2-(5-isocyano-3-methyl-2-pyridinyl)-2-oxoethyl]-1-methylpyridin-2-one (CID 159732920) is 3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-5-[2-(5-isocyano-3-methyl-2-pyridinyl)-2-oxoethyl]-1-methylpyridin-2-one.

What is the SMILES notation for 3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-5-[2-(5-isocyano-3-methyl-2-pyridinyl)-2-oxoethyl]-1-methylpyridin-2-one?

The canonical SMILES for 3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-5-[2-(5-isocyano-3-methyl-2-pyridinyl)-2-oxoethyl]-1-methylpyridin-2-one is [C-]#[N+]c1cnc(C(=O)Cc2cc([C@]3(C)C[C@@H](C(F)(F)F)OC(N)=N3)c(=O)n(C)c2)c(C)c1.

What is the InChIKey of 3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-5-[2-(5-isocyano-3-methyl-2-pyridinyl)-2-oxoethyl]-1-methylpyridin-2-one?

The InChIKey is NBLSMYNUTAPNAW-JXFKEZNVSA-N. The full InChI is InChI=1S/C21H20F3N5O3/c1-11-5-13(26-3)9-27-17(11)15(30)7-12-6-14(18(31)29(4)10-12)20(2)8-16(21(22,23)24)32-19(25)28-20/h5-6,9-10,16H,7-8H2,1-2,4H3,(H2,25,28)/t16-,20-/m0/s1.

What are the key properties of 3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-5-[2-(5-isocyano-3-methyl-2-pyridinyl)-2-oxoethyl]-1-methylpyridin-2-one?

3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-5-[2-(5-isocyano-3-methyl-2-pyridinyl)-2-oxoethyl]-1-methylpyridin-2-one has a molecular weight of 447.42 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-5-[2-(5-isocyano-3-methyl-2-pyridinyl)-2-oxoethyl]-1-methylpyridin-2-one is sourced from PubChem (CID 159732920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).