7-fluoro-3-oxo-1-[(2,3,6-trifluorophenyl)methoxy]-2H-isoquinoline-4-carbonitrile

C17H8F4N2O2 — CID 90138593

IUPAC7-fluoro-3-oxo-1-[(2,3,6-trifluorophenyl)methoxy]-2H-isoquinoline-4-carbonitrile
SMILESN#Cc1c(=O)[nH]c(OCc2c(F)ccc(F)c2F)c2cc(F)ccc12
InChIInChI=1S/C17H8F4N2O2/c18-8-1-2-9-10(5-8)17(23-16(24)11(9)6-22)25-7-12-13(19)3-4-14(20)15(12)21/h1-5H,7H2,(H,23,24)
InChIKeyMSCRJFOEAXPSMB-UHFFFAOYSA-N
MW348.26 g/mol
LogP3.54
Rot. Bonds3

About 7-fluoro-3-oxo-1-[(2,3,6-trifluorophenyl)methoxy]-2H-isoquinoline-4-carbonitrile

7-fluoro-3-oxo-1-[(2,3,6-trifluorophenyl)methoxy]-2H-isoquinoline-4-carbonitrile (PubChem CID 90138593) has the molecular formula C17H8F4N2O2 and a molecular weight of 348.26 g/mol. Its IUPAC name is 7-fluoro-3-oxo-1-[(2,3,6-trifluorophenyl)methoxy]-2H-isoquinoline-4-carbonitrile.

Molecular Properties

Compound Name7-fluoro-3-oxo-1-[(2,3,6-trifluorophenyl)methoxy]-2H-isoquinoline-4-carbonitrile
PubChem CID90138593
Molecular FormulaC17H8F4N2O2
Molecular Weight348.26 g/mol
Exact Mass348.05
IUPAC Name7-fluoro-3-oxo-1-[(2,3,6-trifluorophenyl)methoxy]-2H-isoquinoline-4-carbonitrile
SMILESN#Cc1c(=O)[nH]c(OCc2c(F)ccc(F)c2F)c2cc(F)ccc12
InChIInChI=1S/C17H8F4N2O2/c18-8-1-2-9-10(5-8)17(23-16(24)11(9)6-22)25-7-12-13(19)3-4-14(20)15(12)21/h1-5H,7H2,(H,23,24)
InChIKeyMSCRJFOEAXPSMB-UHFFFAOYSA-N
XLogP3.54
TPSA65.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.26
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-3-oxo-1-[(2,3,6-trifluorophenyl)methoxy]-2H-isoquinoline-4-carbonitrile?
The IUPAC name of 7-fluoro-3-oxo-1-[(2,3,6-trifluorophenyl)methoxy]-2H-isoquinoline-4-carbonitrile (CID 90138593) is 7-fluoro-3-oxo-1-[(2,3,6-trifluorophenyl)methoxy]-2H-isoquinoline-4-carbonitrile.
What is the SMILES notation for 7-fluoro-3-oxo-1-[(2,3,6-trifluorophenyl)methoxy]-2H-isoquinoline-4-carbonitrile?
The canonical SMILES for 7-fluoro-3-oxo-1-[(2,3,6-trifluorophenyl)methoxy]-2H-isoquinoline-4-carbonitrile is N#Cc1c(=O)[nH]c(OCc2c(F)ccc(F)c2F)c2cc(F)ccc12.
What is the InChIKey of 7-fluoro-3-oxo-1-[(2,3,6-trifluorophenyl)methoxy]-2H-isoquinoline-4-carbonitrile?
The InChIKey is MSCRJFOEAXPSMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8F4N2O2/c18-8-1-2-9-10(5-8)17(23-16(24)11(9)6-22)25-7-12-13(19)3-4-14(20)15(12)21/h1-5H,7H2,(H,23,24).
What are the key properties of 7-fluoro-3-oxo-1-[(2,3,6-trifluorophenyl)methoxy]-2H-isoquinoline-4-carbonitrile?
7-fluoro-3-oxo-1-[(2,3,6-trifluorophenyl)methoxy]-2H-isoquinoline-4-carbonitrile has a molecular weight of 348.26 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-3-oxo-1-[(2,3,6-trifluorophenyl)methoxy]-2H-isoquinoline-4-carbonitrile is sourced from PubChem (CID 90138593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).