6,7-difluoro-1-oxo-2-propyl-N-(2,2,2-trifluoroethyl)isoquinoline-3-carboxamide

C15H13F5N2O2 — CID 171998912

IUPAC6,7-difluoro-1-oxo-2-propyl-N-(2,2,2-trifluoroethyl)isoquinoline-3-carboxamide
SMILESCCCn1c(C(=O)NCC(F)(F)F)cc2cc(F)c(F)cc2c1=O
InChIInChI=1S/C15H13F5N2O2/c1-2-3-22-12(13(23)21-7-15(18,19)20)5-8-4-10(16)11(17)6-9(8)14(22)24/h4-6H,2-3,7H2,1H3,(H,21,23)
InChIKeyXMSNUELMCHCXOX-UHFFFAOYSA-N
MW348.27 g/mol
LogP2.98
Rot. Bonds4

About 6,7-difluoro-1-oxo-2-propyl-N-(2,2,2-trifluoroethyl)isoquinoline-3-carboxamide

6,7-difluoro-1-oxo-2-propyl-N-(2,2,2-trifluoroethyl)isoquinoline-3-carboxamide (PubChem CID 171998912) has the molecular formula C15H13F5N2O2 and a molecular weight of 348.27 g/mol. Its IUPAC name is 6,7-difluoro-1-oxo-2-propyl-N-(2,2,2-trifluoroethyl)isoquinoline-3-carboxamide.

Molecular Properties

Compound Name6,7-difluoro-1-oxo-2-propyl-N-(2,2,2-trifluoroethyl)isoquinoline-3-carboxamide
PubChem CID171998912
Molecular FormulaC15H13F5N2O2
Molecular Weight348.27 g/mol
Exact Mass348.09
IUPAC Name6,7-difluoro-1-oxo-2-propyl-N-(2,2,2-trifluoroethyl)isoquinoline-3-carboxamide
SMILESCCCn1c(C(=O)NCC(F)(F)F)cc2cc(F)c(F)cc2c1=O
InChIInChI=1S/C15H13F5N2O2/c1-2-3-22-12(13(23)21-7-15(18,19)20)5-8-4-10(16)11(17)6-9(8)14(22)24/h4-6H,2-3,7H2,1H3,(H,21,23)
InChIKeyXMSNUELMCHCXOX-UHFFFAOYSA-N
XLogP2.98
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.27
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6,7-difluoro-1-oxo-2-propyl-N-(2,2,2-trifluoroethyl)isoquinoline-3-carboxamide?
The IUPAC name of 6,7-difluoro-1-oxo-2-propyl-N-(2,2,2-trifluoroethyl)isoquinoline-3-carboxamide (CID 171998912) is 6,7-difluoro-1-oxo-2-propyl-N-(2,2,2-trifluoroethyl)isoquinoline-3-carboxamide.
What is the SMILES notation for 6,7-difluoro-1-oxo-2-propyl-N-(2,2,2-trifluoroethyl)isoquinoline-3-carboxamide?
The canonical SMILES for 6,7-difluoro-1-oxo-2-propyl-N-(2,2,2-trifluoroethyl)isoquinoline-3-carboxamide is CCCn1c(C(=O)NCC(F)(F)F)cc2cc(F)c(F)cc2c1=O.
What is the InChIKey of 6,7-difluoro-1-oxo-2-propyl-N-(2,2,2-trifluoroethyl)isoquinoline-3-carboxamide?
The InChIKey is XMSNUELMCHCXOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F5N2O2/c1-2-3-22-12(13(23)21-7-15(18,19)20)5-8-4-10(16)11(17)6-9(8)14(22)24/h4-6H,2-3,7H2,1H3,(H,21,23).
What are the key properties of 6,7-difluoro-1-oxo-2-propyl-N-(2,2,2-trifluoroethyl)isoquinoline-3-carboxamide?
6,7-difluoro-1-oxo-2-propyl-N-(2,2,2-trifluoroethyl)isoquinoline-3-carboxamide has a molecular weight of 348.27 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-difluoro-1-oxo-2-propyl-N-(2,2,2-trifluoroethyl)isoquinoline-3-carboxamide is sourced from PubChem (CID 171998912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).