5,8-difluoro-N-(5-hydroxy-4,4-dimethylpentyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide

C17H24F2N2O2 — CID 71922242

IUPAC5,8-difluoro-N-(5-hydroxy-4,4-dimethylpentyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCC(C)(CO)CCCNC(=O)N1CCc2c(F)ccc(F)c2C1
InChIInChI=1S/C17H24F2N2O2/c1-17(2,11-22)7-3-8-20-16(23)21-9-6-12-13(10-21)15(19)5-4-14(12)18/h4-5,22H,3,6-11H2,1-2H3,(H,20,23)
InChIKeyUOHNFQATKQWUND-UHFFFAOYSA-N
MW326.39 g/mol
LogP2.83
Rot. Bonds5

About 5,8-difluoro-N-(5-hydroxy-4,4-dimethylpentyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide

5,8-difluoro-N-(5-hydroxy-4,4-dimethylpentyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 71922242) has the molecular formula C17H24F2N2O2 and a molecular weight of 326.39 g/mol. Its IUPAC name is 5,8-difluoro-N-(5-hydroxy-4,4-dimethylpentyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound Name5,8-difluoro-N-(5-hydroxy-4,4-dimethylpentyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID71922242
Molecular FormulaC17H24F2N2O2
Molecular Weight326.39 g/mol
Exact Mass326.18
IUPAC Name5,8-difluoro-N-(5-hydroxy-4,4-dimethylpentyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCC(C)(CO)CCCNC(=O)N1CCc2c(F)ccc(F)c2C1
InChIInChI=1S/C17H24F2N2O2/c1-17(2,11-22)7-3-8-20-16(23)21-9-6-12-13(10-21)15(19)5-4-14(12)18/h4-5,22H,3,6-11H2,1-2H3,(H,20,23)
InChIKeyUOHNFQATKQWUND-UHFFFAOYSA-N
XLogP2.83
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,8-difluoro-N-(5-hydroxy-4,4-dimethylpentyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of 5,8-difluoro-N-(5-hydroxy-4,4-dimethylpentyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 71922242) is 5,8-difluoro-N-(5-hydroxy-4,4-dimethylpentyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for 5,8-difluoro-N-(5-hydroxy-4,4-dimethylpentyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for 5,8-difluoro-N-(5-hydroxy-4,4-dimethylpentyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide is CC(C)(CO)CCCNC(=O)N1CCc2c(F)ccc(F)c2C1.
What is the InChIKey of 5,8-difluoro-N-(5-hydroxy-4,4-dimethylpentyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is UOHNFQATKQWUND-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F2N2O2/c1-17(2,11-22)7-3-8-20-16(23)21-9-6-12-13(10-21)15(19)5-4-14(12)18/h4-5,22H,3,6-11H2,1-2H3,(H,20,23).
What are the key properties of 5,8-difluoro-N-(5-hydroxy-4,4-dimethylpentyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
5,8-difluoro-N-(5-hydroxy-4,4-dimethylpentyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 326.39 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-difluoro-N-(5-hydroxy-4,4-dimethylpentyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 71922242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).