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

C17H20F2N2O2 — CID 171999515

IUPAC2-butyl-6,7-difluoro-1-oxo-N-propylisoquinoline-3-carboxamide
SMILESCCCCn1c(C(=O)NCCC)cc2cc(F)c(F)cc2c1=O
InChIInChI=1S/C17H20F2N2O2/c1-3-5-7-21-15(16(22)20-6-4-2)9-11-8-13(18)14(19)10-12(11)17(21)23/h8-10H,3-7H2,1-2H3,(H,20,22)
InChIKeyLFIAQBWOKHKFIM-UHFFFAOYSA-N
MW322.36 g/mol
LogP3.22
Rot. Bonds6

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

2-butyl-6,7-difluoro-1-oxo-N-propylisoquinoline-3-carboxamide (PubChem CID 171999515) has the molecular formula C17H20F2N2O2 and a molecular weight of 322.36 g/mol. Its IUPAC name is 2-butyl-6,7-difluoro-1-oxo-N-propylisoquinoline-3-carboxamide.

Molecular Properties

Compound Name2-butyl-6,7-difluoro-1-oxo-N-propylisoquinoline-3-carboxamide
PubChem CID171999515
Molecular FormulaC17H20F2N2O2
Molecular Weight322.36 g/mol
Exact Mass322.15
IUPAC Name2-butyl-6,7-difluoro-1-oxo-N-propylisoquinoline-3-carboxamide
SMILESCCCCn1c(C(=O)NCCC)cc2cc(F)c(F)cc2c1=O
InChIInChI=1S/C17H20F2N2O2/c1-3-5-7-21-15(16(22)20-6-4-2)9-11-8-13(18)14(19)10-12(11)17(21)23/h8-10H,3-7H2,1-2H3,(H,20,22)
InChIKeyLFIAQBWOKHKFIM-UHFFFAOYSA-N
XLogP3.22
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-6,7-difluoro-1-oxo-N-propylisoquinoline-3-carboxamide?
The IUPAC name of 2-butyl-6,7-difluoro-1-oxo-N-propylisoquinoline-3-carboxamide (CID 171999515) is 2-butyl-6,7-difluoro-1-oxo-N-propylisoquinoline-3-carboxamide.
What is the SMILES notation for 2-butyl-6,7-difluoro-1-oxo-N-propylisoquinoline-3-carboxamide?
The canonical SMILES for 2-butyl-6,7-difluoro-1-oxo-N-propylisoquinoline-3-carboxamide is CCCCn1c(C(=O)NCCC)cc2cc(F)c(F)cc2c1=O.
What is the InChIKey of 2-butyl-6,7-difluoro-1-oxo-N-propylisoquinoline-3-carboxamide?
The InChIKey is LFIAQBWOKHKFIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F2N2O2/c1-3-5-7-21-15(16(22)20-6-4-2)9-11-8-13(18)14(19)10-12(11)17(21)23/h8-10H,3-7H2,1-2H3,(H,20,22).
What are the key properties of 2-butyl-6,7-difluoro-1-oxo-N-propylisoquinoline-3-carboxamide?
2-butyl-6,7-difluoro-1-oxo-N-propylisoquinoline-3-carboxamide has a molecular weight of 322.36 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-6,7-difluoro-1-oxo-N-propylisoquinoline-3-carboxamide is sourced from PubChem (CID 171999515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).