8-[4-[2-(2-fluoro-2-methylpropyl)-6-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]-N-hydroxyoctanamide

C27H37FN2O4 — CID 166630229

IUPAC8-[4-[2-(2-fluoro-2-methylpropyl)-6-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]-N-hydroxyoctanamide
SMILESCC(C)(F)CN1CCc2cc(O)ccc2C1c1ccc(OCCCCCCCC(=O)NO)cc1
InChIInChI=1S/C27H37FN2O4/c1-27(2,28)19-30-16-15-21-18-22(31)11-14-24(21)26(30)20-9-12-23(13-10-20)34-17-7-5-3-4-6-8-25(32)29-33/h9-14,18,26,31,33H,3-8,15-17,19H2,1-2H3,(H,29,32)
InChIKeyKBUBTKSEEWUEDG-UHFFFAOYSA-N
MW472.60 g/mol
LogP5.31
Rot. Bonds12

About 8-[4-[2-(2-fluoro-2-methylpropyl)-6-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]-N-hydroxyoctanamide

8-[4-[2-(2-fluoro-2-methylpropyl)-6-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]-N-hydroxyoctanamide (PubChem CID 166630229) has the molecular formula C27H37FN2O4 and a molecular weight of 472.60 g/mol. Its IUPAC name is 8-[4-[2-(2-fluoro-2-methylpropyl)-6-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]-N-hydroxyoctanamide.

Molecular Properties

Compound Name8-[4-[2-(2-fluoro-2-methylpropyl)-6-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]-N-hydroxyoctanamide
PubChem CID166630229
Molecular FormulaC27H37FN2O4
Molecular Weight472.60 g/mol
Exact Mass472.27
IUPAC Name8-[4-[2-(2-fluoro-2-methylpropyl)-6-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]-N-hydroxyoctanamide
SMILESCC(C)(F)CN1CCc2cc(O)ccc2C1c1ccc(OCCCCCCCC(=O)NO)cc1
InChIInChI=1S/C27H37FN2O4/c1-27(2,28)19-30-16-15-21-18-22(31)11-14-24(21)26(30)20-9-12-23(13-10-20)34-17-7-5-3-4-6-8-25(32)29-33/h9-14,18,26,31,33H,3-8,15-17,19H2,1-2H3,(H,29,32)
InChIKeyKBUBTKSEEWUEDG-UHFFFAOYSA-N
XLogP5.31
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.60
LogP ≤ 55.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[4-[2-(2-fluoro-2-methylpropyl)-6-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]-N-hydroxyoctanamide?
The IUPAC name of 8-[4-[2-(2-fluoro-2-methylpropyl)-6-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]-N-hydroxyoctanamide (CID 166630229) is 8-[4-[2-(2-fluoro-2-methylpropyl)-6-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]-N-hydroxyoctanamide.
What is the SMILES notation for 8-[4-[2-(2-fluoro-2-methylpropyl)-6-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]-N-hydroxyoctanamide?
The canonical SMILES for 8-[4-[2-(2-fluoro-2-methylpropyl)-6-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]-N-hydroxyoctanamide is CC(C)(F)CN1CCc2cc(O)ccc2C1c1ccc(OCCCCCCCC(=O)NO)cc1.
What is the InChIKey of 8-[4-[2-(2-fluoro-2-methylpropyl)-6-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]-N-hydroxyoctanamide?
The InChIKey is KBUBTKSEEWUEDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37FN2O4/c1-27(2,28)19-30-16-15-21-18-22(31)11-14-24(21)26(30)20-9-12-23(13-10-20)34-17-7-5-3-4-6-8-25(32)29-33/h9-14,18,26,31,33H,3-8,15-17,19H2,1-2H3,(H,29,32).
What are the key properties of 8-[4-[2-(2-fluoro-2-methylpropyl)-6-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]-N-hydroxyoctanamide?
8-[4-[2-(2-fluoro-2-methylpropyl)-6-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]-N-hydroxyoctanamide has a molecular weight of 472.60 g/mol, XLogP of 5.31, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[2-(2-fluoro-2-methylpropyl)-6-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]-N-hydroxyoctanamide is sourced from PubChem (CID 166630229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).