6,7-difluoro-N-methyl-1-oxo-2-propylisoquinoline-3-carboxamide

C14H14F2N2O2 — CID 171998675

IUPAC6,7-difluoro-N-methyl-1-oxo-2-propylisoquinoline-3-carboxamide
SMILESCCCn1c(C(=O)NC)cc2cc(F)c(F)cc2c1=O
InChIInChI=1S/C14H14F2N2O2/c1-3-4-18-12(13(19)17-2)6-8-5-10(15)11(16)7-9(8)14(18)20/h5-7H,3-4H2,1-2H3,(H,17,19)
InChIKeyVZBJVIZNSMPJNR-UHFFFAOYSA-N
MW280.27 g/mol
LogP2.05
Rot. Bonds3

About 6,7-difluoro-N-methyl-1-oxo-2-propylisoquinoline-3-carboxamide

6,7-difluoro-N-methyl-1-oxo-2-propylisoquinoline-3-carboxamide (PubChem CID 171998675) has the molecular formula C14H14F2N2O2 and a molecular weight of 280.27 g/mol. Its IUPAC name is 6,7-difluoro-N-methyl-1-oxo-2-propylisoquinoline-3-carboxamide.

Molecular Properties

Compound Name6,7-difluoro-N-methyl-1-oxo-2-propylisoquinoline-3-carboxamide
PubChem CID171998675
Molecular FormulaC14H14F2N2O2
Molecular Weight280.27 g/mol
Exact Mass280.10
IUPAC Name6,7-difluoro-N-methyl-1-oxo-2-propylisoquinoline-3-carboxamide
SMILESCCCn1c(C(=O)NC)cc2cc(F)c(F)cc2c1=O
InChIInChI=1S/C14H14F2N2O2/c1-3-4-18-12(13(19)17-2)6-8-5-10(15)11(16)7-9(8)14(18)20/h5-7H,3-4H2,1-2H3,(H,17,19)
InChIKeyVZBJVIZNSMPJNR-UHFFFAOYSA-N
XLogP2.05
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.27
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6,7-difluoro-N-methyl-1-oxo-2-propylisoquinoline-3-carboxamide?
The IUPAC name of 6,7-difluoro-N-methyl-1-oxo-2-propylisoquinoline-3-carboxamide (CID 171998675) is 6,7-difluoro-N-methyl-1-oxo-2-propylisoquinoline-3-carboxamide.
What is the SMILES notation for 6,7-difluoro-N-methyl-1-oxo-2-propylisoquinoline-3-carboxamide?
The canonical SMILES for 6,7-difluoro-N-methyl-1-oxo-2-propylisoquinoline-3-carboxamide is CCCn1c(C(=O)NC)cc2cc(F)c(F)cc2c1=O.
What is the InChIKey of 6,7-difluoro-N-methyl-1-oxo-2-propylisoquinoline-3-carboxamide?
The InChIKey is VZBJVIZNSMPJNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F2N2O2/c1-3-4-18-12(13(19)17-2)6-8-5-10(15)11(16)7-9(8)14(18)20/h5-7H,3-4H2,1-2H3,(H,17,19).
What are the key properties of 6,7-difluoro-N-methyl-1-oxo-2-propylisoquinoline-3-carboxamide?
6,7-difluoro-N-methyl-1-oxo-2-propylisoquinoline-3-carboxamide has a molecular weight of 280.27 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-difluoro-N-methyl-1-oxo-2-propylisoquinoline-3-carboxamide is sourced from PubChem (CID 171998675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).