[3-oxo-4-(2-phenylmethoxyethyl)-1,4-benzoxazin-8-yl] trifluoromethanesulfonate

C18H16F3NO6S — CID 22448931

IUPAC[3-oxo-4-(2-phenylmethoxyethyl)-1,4-benzoxazin-8-yl] trifluoromethanesulfonate
SMILESO=C1COc2c(OS(=O)(=O)C(F)(F)F)cccc2N1CCOCc1ccccc1
InChIInChI=1S/C18H16F3NO6S/c19-18(20,21)29(24,25)28-15-8-4-7-14-17(15)27-12-16(23)22(14)9-10-26-11-13-5-2-1-3-6-13/h1-8H,9-12H2
InChIKeyQHVZLMXXMHNECB-UHFFFAOYSA-N
MW431.39 g/mol
LogP2.86
Rot. Bonds7

About [3-oxo-4-(2-phenylmethoxyethyl)-1,4-benzoxazin-8-yl] trifluoromethanesulfonate

[3-oxo-4-(2-phenylmethoxyethyl)-1,4-benzoxazin-8-yl] trifluoromethanesulfonate (PubChem CID 22448931) has the molecular formula C18H16F3NO6S and a molecular weight of 431.39 g/mol. Its IUPAC name is [3-oxo-4-(2-phenylmethoxyethyl)-1,4-benzoxazin-8-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-oxo-4-(2-phenylmethoxyethyl)-1,4-benzoxazin-8-yl] trifluoromethanesulfonate
PubChem CID22448931
Molecular FormulaC18H16F3NO6S
Molecular Weight431.39 g/mol
Exact Mass431.07
IUPAC Name[3-oxo-4-(2-phenylmethoxyethyl)-1,4-benzoxazin-8-yl] trifluoromethanesulfonate
SMILESO=C1COc2c(OS(=O)(=O)C(F)(F)F)cccc2N1CCOCc1ccccc1
InChIInChI=1S/C18H16F3NO6S/c19-18(20,21)29(24,25)28-15-8-4-7-14-17(15)27-12-16(23)22(14)9-10-26-11-13-5-2-1-3-6-13/h1-8H,9-12H2
InChIKeyQHVZLMXXMHNECB-UHFFFAOYSA-N
XLogP2.86
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.39
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

N-(4-Benzyl-3-oxo-3,4-dihydro-2H-benzo[1,4]oxazin-7-yl)-methanesulfonamide
CID 6488693
N-(4-Ethyl-3-Oxo-3,4-Dihydro-2h-1,4-Benzoxazin-7-Yl)-3,4-Dimethyl-N-(2,2,2-Trifluoroethyl)benzene-1-Sulfonamide
CID 121005816
N-[4-(2-Fluoro-benzyl)-3-oxo-3,4-dihydro-2H-benzo[1,4]oxazin-7-yl]-2-methoxy-acetamide
CID 18524667
N-(3,4-dimethoxyphenyl)-4-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)butanamide
CID 16011565
4-[[4-(Trifluoromethoxy)phenyl]methyl]-1,4-benzoxazin-3-one
CID 1431726
N-[4-(4-Methyl-benzyl)-3-oxo-3,4-dihydro-2H-benzo[1,4]oxazin-7-yl]-methanesulfonamide
CID 6488704
7-[(4-Fluorophenyl)methyl-methylamino]-4-methyl-1,4-benzoxazin-3-one
CID 24886669
4-Benzyl-2,2-difluoro-1,4-benzoxazin-3-one
CID 49792332
1-(2,3-Dihydro-1,4-benzodioxin-5-yl)-5-(4-fluorophenyl)-4-methylpyridin-2-one
CID 117879927
2-Methyl-4-[[4-(trifluoromethoxy)phenyl]methyl]-1,4-benzoxazin-3-one
CID 3227591
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-1-(2,3-dihydro-1,4-benzoxazin-4-yl)prop-2-en-1-one
CID 43062748
1-(2,3-Dihydro-1,4-benzodioxin-5-yl)-4-[3-[4-(trifluoromethyl)phenoxy]propyl]piperazine
CID 10180563

Frequently Asked Questions

What is the IUPAC name of [3-oxo-4-(2-phenylmethoxyethyl)-1,4-benzoxazin-8-yl] trifluoromethanesulfonate?
The IUPAC name of [3-oxo-4-(2-phenylmethoxyethyl)-1,4-benzoxazin-8-yl] trifluoromethanesulfonate (CID 22448931) is [3-oxo-4-(2-phenylmethoxyethyl)-1,4-benzoxazin-8-yl] trifluoromethanesulfonate.
What is the SMILES notation for [3-oxo-4-(2-phenylmethoxyethyl)-1,4-benzoxazin-8-yl] trifluoromethanesulfonate?
The canonical SMILES for [3-oxo-4-(2-phenylmethoxyethyl)-1,4-benzoxazin-8-yl] trifluoromethanesulfonate is O=C1COc2c(OS(=O)(=O)C(F)(F)F)cccc2N1CCOCc1ccccc1.
What is the InChIKey of [3-oxo-4-(2-phenylmethoxyethyl)-1,4-benzoxazin-8-yl] trifluoromethanesulfonate?
The InChIKey is QHVZLMXXMHNECB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3NO6S/c19-18(20,21)29(24,25)28-15-8-4-7-14-17(15)27-12-16(23)22(14)9-10-26-11-13-5-2-1-3-6-13/h1-8H,9-12H2.
What are the key properties of [3-oxo-4-(2-phenylmethoxyethyl)-1,4-benzoxazin-8-yl] trifluoromethanesulfonate?
[3-oxo-4-(2-phenylmethoxyethyl)-1,4-benzoxazin-8-yl] trifluoromethanesulfonate has a molecular weight of 431.39 g/mol, XLogP of 2.86, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-oxo-4-(2-phenylmethoxyethyl)-1,4-benzoxazin-8-yl] trifluoromethanesulfonate is sourced from PubChem (CID 22448931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).