2-oxido-7-[2-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]isoquinolin-2-ium

C23H21F3N2O — CID 18675898

IUPAC2-oxido-7-[2-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]isoquinolin-2-ium
SMILES[O-][n+]1ccc2ccc(CCN3CC=C(c4cccc(C(F)(F)F)c4)CC3)cc2c1
InChIInChI=1S/C23H21F3N2O/c24-23(25,26)22-3-1-2-20(15-22)19-7-11-27(12-8-19)10-6-17-4-5-18-9-13-28(29)16-21(18)14-17/h1-5,7,9,13-16H,6,8,10-12H2
InChIKeyIDYRNQJNVPAZKH-UHFFFAOYSA-N
MW398.43 g/mol
LogP4.82
Rot. Bonds4

About 2-oxido-7-[2-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]isoquinolin-2-ium

2-oxido-7-[2-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]isoquinolin-2-ium (PubChem CID 18675898) has the molecular formula C23H21F3N2O and a molecular weight of 398.43 g/mol. Its IUPAC name is 2-oxido-7-[2-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]isoquinolin-2-ium.

Molecular Properties

Compound Name2-oxido-7-[2-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]isoquinolin-2-ium
PubChem CID18675898
Molecular FormulaC23H21F3N2O
Molecular Weight398.43 g/mol
Exact Mass398.16
IUPAC Name2-oxido-7-[2-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]isoquinolin-2-ium
SMILES[O-][n+]1ccc2ccc(CCN3CC=C(c4cccc(C(F)(F)F)c4)CC3)cc2c1
InChIInChI=1S/C23H21F3N2O/c24-23(25,26)22-3-1-2-20(15-22)19-7-11-27(12-8-19)10-6-17-4-5-18-9-13-28(29)16-21(18)14-17/h1-5,7,9,13-16H,6,8,10-12H2
InChIKeyIDYRNQJNVPAZKH-UHFFFAOYSA-N
XLogP4.82
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-oxido-7-[2-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]isoquinolin-2-ium?
The IUPAC name of 2-oxido-7-[2-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]isoquinolin-2-ium (CID 18675898) is 2-oxido-7-[2-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]isoquinolin-2-ium.
What is the SMILES notation for 2-oxido-7-[2-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]isoquinolin-2-ium?
The canonical SMILES for 2-oxido-7-[2-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]isoquinolin-2-ium is [O-][n+]1ccc2ccc(CCN3CC=C(c4cccc(C(F)(F)F)c4)CC3)cc2c1.
What is the InChIKey of 2-oxido-7-[2-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]isoquinolin-2-ium?
The InChIKey is IDYRNQJNVPAZKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N2O/c24-23(25,26)22-3-1-2-20(15-22)19-7-11-27(12-8-19)10-6-17-4-5-18-9-13-28(29)16-21(18)14-17/h1-5,7,9,13-16H,6,8,10-12H2.
What are the key properties of 2-oxido-7-[2-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]isoquinolin-2-ium?
2-oxido-7-[2-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]isoquinolin-2-ium has a molecular weight of 398.43 g/mol, XLogP of 4.82, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxido-7-[2-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]isoquinolin-2-ium is sourced from PubChem (CID 18675898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).