2-(2,3-dihydroxypropyl)-6-methoxy-1-oxo-4-[3-(trifluoromethyl)phenyl]isoquinoline-3-carbonitrile

C21H17F3N2O4 — CID 11995421

IUPAC2-(2,3-dihydroxypropyl)-6-methoxy-1-oxo-4-[3-(trifluoromethyl)phenyl]isoquinoline-3-carbonitrile
SMILESCOc1ccc2c(=O)n(CC(O)CO)c(C#N)c(-c3cccc(C(F)(F)F)c3)c2c1
InChIInChI=1S/C21H17F3N2O4/c1-30-15-5-6-16-17(8-15)19(12-3-2-4-13(7-12)21(22,23)24)18(9-25)26(20(16)29)10-14(28)11-27/h2-8,14,27-28H,10-11H2,1H3
InChIKeyBWXGEBUBIIIAGP-UHFFFAOYSA-N
MW418.37 g/mol
LogP2.92
Rot. Bonds5

About 2-(2,3-dihydroxypropyl)-6-methoxy-1-oxo-4-[3-(trifluoromethyl)phenyl]isoquinoline-3-carbonitrile

2-(2,3-dihydroxypropyl)-6-methoxy-1-oxo-4-[3-(trifluoromethyl)phenyl]isoquinoline-3-carbonitrile (PubChem CID 11995421) has the molecular formula C21H17F3N2O4 and a molecular weight of 418.37 g/mol. Its IUPAC name is 2-(2,3-dihydroxypropyl)-6-methoxy-1-oxo-4-[3-(trifluoromethyl)phenyl]isoquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-(2,3-dihydroxypropyl)-6-methoxy-1-oxo-4-[3-(trifluoromethyl)phenyl]isoquinoline-3-carbonitrile
PubChem CID11995421
Molecular FormulaC21H17F3N2O4
Molecular Weight418.37 g/mol
Exact Mass418.11
IUPAC Name2-(2,3-dihydroxypropyl)-6-methoxy-1-oxo-4-[3-(trifluoromethyl)phenyl]isoquinoline-3-carbonitrile
SMILESCOc1ccc2c(=O)n(CC(O)CO)c(C#N)c(-c3cccc(C(F)(F)F)c3)c2c1
InChIInChI=1S/C21H17F3N2O4/c1-30-15-5-6-16-17(8-15)19(12-3-2-4-13(7-12)21(22,23)24)18(9-25)26(20(16)29)10-14(28)11-27/h2-8,14,27-28H,10-11H2,1H3
InChIKeyBWXGEBUBIIIAGP-UHFFFAOYSA-N
XLogP2.92
TPSA95.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.37
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydroxypropyl)-6-methoxy-1-oxo-4-[3-(trifluoromethyl)phenyl]isoquinoline-3-carbonitrile?
The IUPAC name of 2-(2,3-dihydroxypropyl)-6-methoxy-1-oxo-4-[3-(trifluoromethyl)phenyl]isoquinoline-3-carbonitrile (CID 11995421) is 2-(2,3-dihydroxypropyl)-6-methoxy-1-oxo-4-[3-(trifluoromethyl)phenyl]isoquinoline-3-carbonitrile.
What is the SMILES notation for 2-(2,3-dihydroxypropyl)-6-methoxy-1-oxo-4-[3-(trifluoromethyl)phenyl]isoquinoline-3-carbonitrile?
The canonical SMILES for 2-(2,3-dihydroxypropyl)-6-methoxy-1-oxo-4-[3-(trifluoromethyl)phenyl]isoquinoline-3-carbonitrile is COc1ccc2c(=O)n(CC(O)CO)c(C#N)c(-c3cccc(C(F)(F)F)c3)c2c1.
What is the InChIKey of 2-(2,3-dihydroxypropyl)-6-methoxy-1-oxo-4-[3-(trifluoromethyl)phenyl]isoquinoline-3-carbonitrile?
The InChIKey is BWXGEBUBIIIAGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N2O4/c1-30-15-5-6-16-17(8-15)19(12-3-2-4-13(7-12)21(22,23)24)18(9-25)26(20(16)29)10-14(28)11-27/h2-8,14,27-28H,10-11H2,1H3.
What are the key properties of 2-(2,3-dihydroxypropyl)-6-methoxy-1-oxo-4-[3-(trifluoromethyl)phenyl]isoquinoline-3-carbonitrile?
2-(2,3-dihydroxypropyl)-6-methoxy-1-oxo-4-[3-(trifluoromethyl)phenyl]isoquinoline-3-carbonitrile has a molecular weight of 418.37 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydroxypropyl)-6-methoxy-1-oxo-4-[3-(trifluoromethyl)phenyl]isoquinoline-3-carbonitrile is sourced from PubChem (CID 11995421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).