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

C23H29FN2O4 — CID 166635512

IUPAC4-[4-[2-(2-fluoro-2-methylpropyl)-6-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]-N-hydroxybutanamide
SMILESCC(C)(F)CN1CCc2cc(O)ccc2C1c1ccc(OCCCC(=O)NO)cc1
InChIInChI=1S/C23H29FN2O4/c1-23(2,24)15-26-12-11-17-14-18(27)7-10-20(17)22(26)16-5-8-19(9-6-16)30-13-3-4-21(28)25-29/h5-10,14,22,27,29H,3-4,11-13,15H2,1-2H3,(H,25,28)
InChIKeyJTBIZCVVHIYYIT-UHFFFAOYSA-N
MW416.49 g/mol
LogP3.75
Rot. Bonds8

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

4-[4-[2-(2-fluoro-2-methylpropyl)-6-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]-N-hydroxybutanamide (PubChem CID 166635512) has the molecular formula C23H29FN2O4 and a molecular weight of 416.49 g/mol. Its IUPAC name is 4-[4-[2-(2-fluoro-2-methylpropyl)-6-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]-N-hydroxybutanamide.

Molecular Properties

Compound Name4-[4-[2-(2-fluoro-2-methylpropyl)-6-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]-N-hydroxybutanamide
PubChem CID166635512
Molecular FormulaC23H29FN2O4
Molecular Weight416.49 g/mol
Exact Mass416.21
IUPAC Name4-[4-[2-(2-fluoro-2-methylpropyl)-6-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]-N-hydroxybutanamide
SMILESCC(C)(F)CN1CCc2cc(O)ccc2C1c1ccc(OCCCC(=O)NO)cc1
InChIInChI=1S/C23H29FN2O4/c1-23(2,24)15-26-12-11-17-14-18(27)7-10-20(17)22(26)16-5-8-19(9-6-16)30-13-3-4-21(28)25-29/h5-10,14,22,27,29H,3-4,11-13,15H2,1-2H3,(H,25,28)
InChIKeyJTBIZCVVHIYYIT-UHFFFAOYSA-N
XLogP3.75
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.49
LogP ≤ 53.75
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 4-[4-[2-(2-fluoro-2-methylpropyl)-6-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]-N-hydroxybutanamide?
The IUPAC name of 4-[4-[2-(2-fluoro-2-methylpropyl)-6-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]-N-hydroxybutanamide (CID 166635512) is 4-[4-[2-(2-fluoro-2-methylpropyl)-6-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]-N-hydroxybutanamide.
What is the SMILES notation for 4-[4-[2-(2-fluoro-2-methylpropyl)-6-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]-N-hydroxybutanamide?
The canonical SMILES for 4-[4-[2-(2-fluoro-2-methylpropyl)-6-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]-N-hydroxybutanamide is CC(C)(F)CN1CCc2cc(O)ccc2C1c1ccc(OCCCC(=O)NO)cc1.
What is the InChIKey of 4-[4-[2-(2-fluoro-2-methylpropyl)-6-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]-N-hydroxybutanamide?
The InChIKey is JTBIZCVVHIYYIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN2O4/c1-23(2,24)15-26-12-11-17-14-18(27)7-10-20(17)22(26)16-5-8-19(9-6-16)30-13-3-4-21(28)25-29/h5-10,14,22,27,29H,3-4,11-13,15H2,1-2H3,(H,25,28).
What are the key properties of 4-[4-[2-(2-fluoro-2-methylpropyl)-6-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]-N-hydroxybutanamide?
4-[4-[2-(2-fluoro-2-methylpropyl)-6-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]-N-hydroxybutanamide has a molecular weight of 416.49 g/mol, XLogP of 3.75, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(2-fluoro-2-methylpropyl)-6-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]-N-hydroxybutanamide is sourced from PubChem (CID 166635512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).