7-oxido-2-[4-(trifluoromethyl)phenyl]-[1,3]oxazolo[4,5-f]isoquinolin-7-ium

C17H9F3N2O2 — CID 129201785

IUPAC7-oxido-2-[4-(trifluoromethyl)phenyl]-[1,3]oxazolo[4,5-f]isoquinolin-7-ium
SMILES[O-][n+]1ccc2c(ccc3oc(-c4ccc(C(F)(F)F)cc4)nc32)c1
InChIInChI=1S/C17H9F3N2O2/c18-17(19,20)12-4-1-10(2-5-12)16-21-15-13-7-8-22(23)9-11(13)3-6-14(15)24-16/h1-9H
InChIKeyMLLYDXPJTVMBOP-UHFFFAOYSA-N
MW330.27 g/mol
LogP4.30
Rot. Bonds1

About 7-oxido-2-[4-(trifluoromethyl)phenyl]-[1,3]oxazolo[4,5-f]isoquinolin-7-ium

7-oxido-2-[4-(trifluoromethyl)phenyl]-[1,3]oxazolo[4,5-f]isoquinolin-7-ium (PubChem CID 129201785) has the molecular formula C17H9F3N2O2 and a molecular weight of 330.27 g/mol. Its IUPAC name is 7-oxido-2-[4-(trifluoromethyl)phenyl]-[1,3]oxazolo[4,5-f]isoquinolin-7-ium.

Molecular Properties

Compound Name7-oxido-2-[4-(trifluoromethyl)phenyl]-[1,3]oxazolo[4,5-f]isoquinolin-7-ium
PubChem CID129201785
Molecular FormulaC17H9F3N2O2
Molecular Weight330.27 g/mol
Exact Mass330.06
IUPAC Name7-oxido-2-[4-(trifluoromethyl)phenyl]-[1,3]oxazolo[4,5-f]isoquinolin-7-ium
SMILES[O-][n+]1ccc2c(ccc3oc(-c4ccc(C(F)(F)F)cc4)nc32)c1
InChIInChI=1S/C17H9F3N2O2/c18-17(19,20)12-4-1-10(2-5-12)16-21-15-13-7-8-22(23)9-11(13)3-6-14(15)24-16/h1-9H
InChIKeyMLLYDXPJTVMBOP-UHFFFAOYSA-N
XLogP4.30
TPSA52.97 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.27
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-(4-Methylquinolin-6-yl)-1,3-benzoxazole
CID 2421435
N-[4-(5,6-Dimethyl-benzooxazol-2-yl)-phenyl]-nicotinamide
CID 645992
6-[Ethyl(methoxy)phosphoryl]-2-quinolin-7-yl-1,3-benzoxazole
CID 156012053
5-[Ethyl(methoxy)phosphoryl]-2-quinolin-7-yl-1,3-benzoxazole
CID 156018104
5-[Ethyl(methoxy)phosphoryl]-2-isoquinolin-7-yl-1,3-benzoxazole
CID 156019427
N-[(5-ethyl-2-pyridinyl)methyl]-2-(3-fluorophenyl)-N-methyl-1,3-benzoxazole-5-carboxamide
CID 42532477
4-(1,3-Benzoxazol-2-yl)quinoline
CID 618687
Methyl 4-[5-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-1,3-benzoxazol-2-yl]benzoate
CID 74538931
5-[(6,7-Dimethoxyisoquinolin-4-yl)methyl]-2-phenyl-1,3-benzoxazole
CID 74538932
4-[5-[(6,7-Dimethoxyisoquinolin-4-yl)methyl]-1,3-benzoxazol-2-yl]benzoic acid
CID 90117672
[2-[5-[(6,7-Dimethoxyisoquinolin-4-yl)methyl]-1,3-benzoxazol-2-yl]phenyl]methanol
CID 90117721
[4-[6-[(6,7-Dimethoxyisoquinolin-4-yl)methyl]-1,3-benzoxazol-2-yl]phenyl]methanol
CID 90117727

Frequently Asked Questions

What is the IUPAC name of 7-oxido-2-[4-(trifluoromethyl)phenyl]-[1,3]oxazolo[4,5-f]isoquinolin-7-ium?
The IUPAC name of 7-oxido-2-[4-(trifluoromethyl)phenyl]-[1,3]oxazolo[4,5-f]isoquinolin-7-ium (CID 129201785) is 7-oxido-2-[4-(trifluoromethyl)phenyl]-[1,3]oxazolo[4,5-f]isoquinolin-7-ium.
What is the SMILES notation for 7-oxido-2-[4-(trifluoromethyl)phenyl]-[1,3]oxazolo[4,5-f]isoquinolin-7-ium?
The canonical SMILES for 7-oxido-2-[4-(trifluoromethyl)phenyl]-[1,3]oxazolo[4,5-f]isoquinolin-7-ium is [O-][n+]1ccc2c(ccc3oc(-c4ccc(C(F)(F)F)cc4)nc32)c1.
What is the InChIKey of 7-oxido-2-[4-(trifluoromethyl)phenyl]-[1,3]oxazolo[4,5-f]isoquinolin-7-ium?
The InChIKey is MLLYDXPJTVMBOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9F3N2O2/c18-17(19,20)12-4-1-10(2-5-12)16-21-15-13-7-8-22(23)9-11(13)3-6-14(15)24-16/h1-9H.
What are the key properties of 7-oxido-2-[4-(trifluoromethyl)phenyl]-[1,3]oxazolo[4,5-f]isoquinolin-7-ium?
7-oxido-2-[4-(trifluoromethyl)phenyl]-[1,3]oxazolo[4,5-f]isoquinolin-7-ium has a molecular weight of 330.27 g/mol, XLogP of 4.30, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-oxido-2-[4-(trifluoromethyl)phenyl]-[1,3]oxazolo[4,5-f]isoquinolin-7-ium is sourced from PubChem (CID 129201785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).