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

C101H93F11N20O10 — CID 160984316

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

2-[3-[(4S,6R)-2-amino-4,6-dimethyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-isocyano-2-pyridinyl)ethanone;2-[3-[(4R,5R,6S)-2-amino-5-fluoro-4,6-dimethyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-isocyano-2-pyridinyl)ethanone;2-[3-[(4R,5R,6R)-2-amino-5-fluoro-4,6-dimethyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-isocyano-2-pyridinyl)ethanone;2-[3-[(4S,6R)-2-amino-4-(fluoromethyl)-6-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-isocyano-2-pyridinyl)ethanone;2-[3-[(4S,6R)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-isocyano-2-pyridinyl)ethanone;methane (PubChem CID 160984316) has the molecular formula C101H93F11N20O10 and a molecular weight of 1955.96 g/mol. Its IUPAC name is 2-[3-[(4S,6R)-2-amino-4,6-dimethyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-isocyano-2-pyridinyl)ethanone;2-[3-[(4R,5R,6S)-2-amino-5-fluoro-4,6-dimethyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-isocyano-2-pyridinyl)ethanone;2-[3-[(4R,5R,6R)-2-amino-5-fluoro-4,6-dimethyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-isocyano-2-pyridinyl)ethanone;2-[3-[(4S,6R)-2-amino-4-(fluoromethyl)-6-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-isocyano-2-pyridinyl)ethanone;2-[3-[(4S,6R)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-isocyano-2-pyridinyl)ethanone;methane.

Molecular Properties

• Compound Name: 2-[3-[(4S,6R)-2-amino-4,6-dimethyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-isocyano-2-pyridinyl)ethanone;2-[3-[(4R,5R,6S)-2-amino-5-fluoro-4,6-dimethyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-isocyano-2-pyridinyl)ethanone;2-[3-[(4R,5R,6R)-2-amino-5-fluoro-4,6-dimethyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-isocyano-2-pyridinyl)ethanone;2-[3-[(4S,6R)-2-amino-4-(fluoromethyl)-6-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-isocyano-2-pyridinyl)ethanone;2-[3-[(4S,6R)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-isocyano-2-pyridinyl)ethanone;methane
• PubChem CID: 160984316
• Molecular Formula: C101H93F11N20O10
• Molecular Weight: 1955.96 g/mol
• Exact Mass: 1954.72
• IUPAC Name: 2-[3-[(4S,6R)-2-amino-4,6-dimethyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-isocyano-2-pyridinyl)ethanone;2-[3-[(4R,5R,6S)-2-amino-5-fluoro-4,6-dimethyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-isocyano-2-pyridinyl)ethanone;2-[3-[(4R,5R,6R)-2-amino-5-fluoro-4,6-dimethyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-isocyano-2-pyridinyl)ethanone;2-[3-[(4S,6R)-2-amino-4-(fluoromethyl)-6-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-isocyano-2-pyridinyl)ethanone;2-[3-[(4S,6R)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-isocyano-2-pyridinyl)ethanone;methane
• SMILES: C.[C-]#[N+]c1ccc(C(=O)Cc2ccc(F)c([C@@]3(C)N=C(N)O[C@@H](C)[C@@H]3F)c2)nc1.[C-]#[N+]c1ccc(C(=O)Cc2ccc(F)c([C@@]3(C)N=C(N)O[C@H](C)[C@@H]3F)c2)nc1.[C-]#[N+]c1ccc(C(=O)Cc2ccc(F)c([C@]3(C)C[C@@H](C)OC(N)=N3)c2)nc1.[C-]#[N+]c1ccc(C(=O)Cc2ccc(F)c([C@]3(C)C[C@H](C(F)(F)F)OC(N)=N3)c2)nc1.[C-]#[N+]c1ccc(C(=O)Cc2ccc(F)c([C@]3(CF)C[C@@H](C)OC(N)=N3)c2)nc1
• InChI: InChI=1S/C20H16F4N4O2.3C20H18F2N4O2.C20H19FN4O2.CH4/c1-19(9-17(20(22,23)24)30-18(25)28-19)13-7-11(3-5-14(13)21)8-16(29)15-6-4-12(26-2)10-27-15;2*1-11-18(22)20(2,26-19(23)28-11)14-8-12(4-6-15(14)21)9-17(27)16-7-5-13(24-3)10-25-16;1-12-9-20(11-21,26-19(23)28-12)15-7-13(3-5-16(15)22)8-18(27)17-6-4-14(24-2)10-25-17;1-12-10-20(2,25-19(22)27-12)15-8-13(4-6-16(15)21)9-18(26)17-7-5-14(23-3)11-24-17;/h3-7,10,17H,8-9H2,1H3,(H2,25,28);2*4-8,10-11,18H,9H2,1-2H3,(H2,23,26);3-7,10,12H,8-9,11H2,1H3,(H2,23,26);4-8,11-12H,9-10H2,1-2H3,(H2,22,25);1H4/t17-,19+;11-,18+,20-;11-,18-,20+;12-,20-;12-,20+;/m11011./s1
• InChIKey: SZXQLJLVUZZSFG-IXPQADBCSA-N
• XLogP: 18.70
• TPSA: 409.65 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 25
• Rotatable Bonds: 21
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1955.96
LogP ≤ 5	18.70
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4S,6R)-2-amino-4,6-dimethyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-isocyano-2-pyridinyl)ethanone;2-[3-[(4R,5R,6S)-2-amino-5-fluoro-4,6-dimethyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-isocyano-2-pyridinyl)ethanone;2-[3-[(4R,5R,6R)-2-amino-5-fluoro-4,6-dimethyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-isocyano-2-pyridinyl)ethanone;2-[3-[(4S,6R)-2-amino-4-(fluoromethyl)-6-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-isocyano-2-pyridinyl)ethanone;2-[3-[(4S,6R)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-isocyano-2-pyridinyl)ethanone;methane?

The IUPAC name of 2-[3-[(4S,6R)-2-amino-4,6-dimethyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-isocyano-2-pyridinyl)ethanone;2-[3-[(4R,5R,6S)-2-amino-5-fluoro-4,6-dimethyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-isocyano-2-pyridinyl)ethanone;2-[3-[(4R,5R,6R)-2-amino-5-fluoro-4,6-dimethyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-isocyano-2-pyridinyl)ethanone;2-[3-[(4S,6R)-2-amino-4-(fluoromethyl)-6-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-isocyano-2-pyridinyl)ethanone;2-[3-[(4S,6R)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-isocyano-2-pyridinyl)ethanone;methane (CID 160984316) is 2-[3-[(4S,6R)-2-amino-4,6-dimethyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-isocyano-2-pyridinyl)ethanone;2-[3-[(4R,5R,6S)-2-amino-5-fluoro-4,6-dimethyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-isocyano-2-pyridinyl)ethanone;2-[3-[(4R,5R,6R)-2-amino-5-fluoro-4,6-dimethyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-isocyano-2-pyridinyl)ethanone;2-[3-[(4S,6R)-2-amino-4-(fluoromethyl)-6-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-isocyano-2-pyridinyl)ethanone;2-[3-[(4S,6R)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-isocyano-2-pyridinyl)ethanone;methane.

What is the SMILES notation for 2-[3-[(4S,6R)-2-amino-4,6-dimethyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-isocyano-2-pyridinyl)ethanone;2-[3-[(4R,5R,6S)-2-amino-5-fluoro-4,6-dimethyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-isocyano-2-pyridinyl)ethanone;2-[3-[(4R,5R,6R)-2-amino-5-fluoro-4,6-dimethyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-isocyano-2-pyridinyl)ethanone;2-[3-[(4S,6R)-2-amino-4-(fluoromethyl)-6-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-isocyano-2-pyridinyl)ethanone;2-[3-[(4S,6R)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-isocyano-2-pyridinyl)ethanone;methane?

The canonical SMILES for 2-[3-[(4S,6R)-2-amino-4,6-dimethyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-isocyano-2-pyridinyl)ethanone;2-[3-[(4R,5R,6S)-2-amino-5-fluoro-4,6-dimethyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-isocyano-2-pyridinyl)ethanone;2-[3-[(4R,5R,6R)-2-amino-5-fluoro-4,6-dimethyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-isocyano-2-pyridinyl)ethanone;2-[3-[(4S,6R)-2-amino-4-(fluoromethyl)-6-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-isocyano-2-pyridinyl)ethanone;2-[3-[(4S,6R)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-isocyano-2-pyridinyl)ethanone;methane is C.[C-]#[N+]c1ccc(C(=O)Cc2ccc(F)c([C@@]3(C)N=C(N)O[C@@H](C)[C@@H]3F)c2)nc1.[C-]#[N+]c1ccc(C(=O)Cc2ccc(F)c([C@@]3(C)N=C(N)O[C@H](C)[C@@H]3F)c2)nc1.[C-]#[N+]c1ccc(C(=O)Cc2ccc(F)c([C@]3(C)C[C@@H](C)OC(N)=N3)c2)nc1.[C-]#[N+]c1ccc(C(=O)Cc2ccc(F)c([C@]3(C)C[C@H](C(F)(F)F)OC(N)=N3)c2)nc1.[C-]#[N+]c1ccc(C(=O)Cc2ccc(F)c([C@]3(CF)C[C@@H](C)OC(N)=N3)c2)nc1.

What is the InChIKey of 2-[3-[(4S,6R)-2-amino-4,6-dimethyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-isocyano-2-pyridinyl)ethanone;2-[3-[(4R,5R,6S)-2-amino-5-fluoro-4,6-dimethyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-isocyano-2-pyridinyl)ethanone;2-[3-[(4R,5R,6R)-2-amino-5-fluoro-4,6-dimethyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-isocyano-2-pyridinyl)ethanone;2-[3-[(4S,6R)-2-amino-4-(fluoromethyl)-6-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-isocyano-2-pyridinyl)ethanone;2-[3-[(4S,6R)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-isocyano-2-pyridinyl)ethanone;methane?

The InChIKey is SZXQLJLVUZZSFG-IXPQADBCSA-N. The full InChI is InChI=1S/C20H16F4N4O2.3C20H18F2N4O2.C20H19FN4O2.CH4/c1-19(9-17(20(22,23)24)30-18(25)28-19)13-7-11(3-5-14(13)21)8-16(29)15-6-4-12(26-2)10-27-15;2*1-11-18(22)20(2,26-19(23)28-11)14-8-12(4-6-15(14)21)9-17(27)16-7-5-13(24-3)10-25-16;1-12-9-20(11-21,26-19(23)28-12)15-7-13(3-5-16(15)22)8-18(27)17-6-4-14(24-2)10-25-17;1-12-10-20(2,25-19(22)27-12)15-8-13(4-6-16(15)21)9-18(26)17-7-5-14(23-3)11-24-17;/h3-7,10,17H,8-9H2,1H3,(H2,25,28);2*4-8,10-11,18H,9H2,1-2H3,(H2,23,26);3-7,10,12H,8-9,11H2,1H3,(H2,23,26);4-8,11-12H,9-10H2,1-2H3,(H2,22,25);1H4/t17-,19+;11-,18+,20-;11-,18-,20+;12-,20-;12-,20+;/m11011./s1.

What are the key properties of 2-[3-[(4S,6R)-2-amino-4,6-dimethyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-isocyano-2-pyridinyl)ethanone;2-[3-[(4R,5R,6S)-2-amino-5-fluoro-4,6-dimethyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-isocyano-2-pyridinyl)ethanone;2-[3-[(4R,5R,6R)-2-amino-5-fluoro-4,6-dimethyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-isocyano-2-pyridinyl)ethanone;2-[3-[(4S,6R)-2-amino-4-(fluoromethyl)-6-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-isocyano-2-pyridinyl)ethanone;2-[3-[(4S,6R)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-isocyano-2-pyridinyl)ethanone;methane?

2-[3-[(4S,6R)-2-amino-4,6-dimethyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-isocyano-2-pyridinyl)ethanone;2-[3-[(4R,5R,6S)-2-amino-5-fluoro-4,6-dimethyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-isocyano-2-pyridinyl)ethanone;2-[3-[(4R,5R,6R)-2-amino-5-fluoro-4,6-dimethyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-isocyano-2-pyridinyl)ethanone;2-[3-[(4S,6R)-2-amino-4-(fluoromethyl)-6-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-isocyano-2-pyridinyl)ethanone;2-[3-[(4S,6R)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-isocyano-2-pyridinyl)ethanone;methane has a molecular weight of 1955.96 g/mol, XLogP of 18.70, 21 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(4S,6R)-2-amino-4,6-dimethyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-isocyano-2-pyridinyl)ethanone;2-[3-[(4R,5R,6S)-2-amino-5-fluoro-4,6-dimethyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-isocyano-2-pyridinyl)ethanone;2-[3-[(4R,5R,6R)-2-amino-5-fluoro-4,6-dimethyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-isocyano-2-pyridinyl)ethanone;2-[3-[(4S,6R)-2-amino-4-(fluoromethyl)-6-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-isocyano-2-pyridinyl)ethanone;2-[3-[(4S,6R)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-isocyano-2-pyridinyl)ethanone;methane is sourced from PubChem (CID 160984316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).