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

C19H15F4N5O2 — CID 148598139

IUPAC2-[5-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-6-fluoro-3-pyridinyl]-1-(5-isocyano-2-pyridinyl)ethanone
SMILES[C-]#[N+]c1ccc(C(=O)Cc2cnc(F)c([C@]3(C)C[C@@H](C(F)(F)F)OC(N)=N3)c2)nc1
InChIInChI=1S/C19H15F4N5O2/c1-18(7-15(19(21,22)23)30-17(24)28-18)12-5-10(8-27-16(12)20)6-14(29)13-4-3-11(25-2)9-26-13/h3-5,8-9,15H,6-7H2,1H3,(H2,24,28)/t15-,18-/m0/s1
InChIKeyNBZCLHYNQHKACL-YJBOKZPZSA-N
MW421.35 g/mol
LogP3.47
Rot. Bonds4

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

2-[5-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-6-fluoro-3-pyridinyl]-1-(5-isocyano-2-pyridinyl)ethanone (PubChem CID 148598139) has the molecular formula C19H15F4N5O2 and a molecular weight of 421.35 g/mol. Its IUPAC name is 2-[5-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-6-fluoro-3-pyridinyl]-1-(5-isocyano-2-pyridinyl)ethanone.

Molecular Properties

Compound Name2-[5-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-6-fluoro-3-pyridinyl]-1-(5-isocyano-2-pyridinyl)ethanone
PubChem CID148598139
Molecular FormulaC19H15F4N5O2
Molecular Weight421.35 g/mol
Exact Mass421.12
IUPAC Name2-[5-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-6-fluoro-3-pyridinyl]-1-(5-isocyano-2-pyridinyl)ethanone
SMILES[C-]#[N+]c1ccc(C(=O)Cc2cnc(F)c([C@]3(C)C[C@@H](C(F)(F)F)OC(N)=N3)c2)nc1
InChIInChI=1S/C19H15F4N5O2/c1-18(7-15(19(21,22)23)30-17(24)28-18)12-5-10(8-27-16(12)20)6-14(29)13-4-3-11(25-2)9-26-13/h3-5,8-9,15H,6-7H2,1H3,(H2,24,28)/t15-,18-/m0/s1
InChIKeyNBZCLHYNQHKACL-YJBOKZPZSA-N
XLogP3.47
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.35
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-6-fluoro-3-pyridinyl]-1-(5-isocyano-2-pyridinyl)ethanone?
The IUPAC name of 2-[5-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-6-fluoro-3-pyridinyl]-1-(5-isocyano-2-pyridinyl)ethanone (CID 148598139) is 2-[5-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-6-fluoro-3-pyridinyl]-1-(5-isocyano-2-pyridinyl)ethanone.
What is the SMILES notation for 2-[5-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-6-fluoro-3-pyridinyl]-1-(5-isocyano-2-pyridinyl)ethanone?
The canonical SMILES for 2-[5-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-6-fluoro-3-pyridinyl]-1-(5-isocyano-2-pyridinyl)ethanone is [C-]#[N+]c1ccc(C(=O)Cc2cnc(F)c([C@]3(C)C[C@@H](C(F)(F)F)OC(N)=N3)c2)nc1.
What is the InChIKey of 2-[5-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-6-fluoro-3-pyridinyl]-1-(5-isocyano-2-pyridinyl)ethanone?
The InChIKey is NBZCLHYNQHKACL-YJBOKZPZSA-N. The full InChI is InChI=1S/C19H15F4N5O2/c1-18(7-15(19(21,22)23)30-17(24)28-18)12-5-10(8-27-16(12)20)6-14(29)13-4-3-11(25-2)9-26-13/h3-5,8-9,15H,6-7H2,1H3,(H2,24,28)/t15-,18-/m0/s1.
What are the key properties of 2-[5-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-6-fluoro-3-pyridinyl]-1-(5-isocyano-2-pyridinyl)ethanone?
2-[5-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-6-fluoro-3-pyridinyl]-1-(5-isocyano-2-pyridinyl)ethanone has a molecular weight of 421.35 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-6-fluoro-3-pyridinyl]-1-(5-isocyano-2-pyridinyl)ethanone is sourced from PubChem (CID 148598139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).