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

C20H23FN2O3 — CID 166634076

IUPAC4-[2-(2-fluoro-2-methylpropyl)-6-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]-N-hydroxybenzamide
SMILESCC(C)(F)CN1CCc2cc(O)ccc2C1c1ccc(C(=O)NO)cc1
InChIInChI=1S/C20H23FN2O3/c1-20(2,21)12-23-10-9-15-11-16(24)7-8-17(15)18(23)13-3-5-14(6-4-13)19(25)22-26/h3-8,11,18,24,26H,9-10,12H2,1-2H3,(H,22,25)
InChIKeyUNCPOUUZMQXCEH-UHFFFAOYSA-N
MW358.41 g/mol
LogP3.21
Rot. Bonds4

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

4-[2-(2-fluoro-2-methylpropyl)-6-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]-N-hydroxybenzamide (PubChem CID 166634076) has the molecular formula C20H23FN2O3 and a molecular weight of 358.41 g/mol. Its IUPAC name is 4-[2-(2-fluoro-2-methylpropyl)-6-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]-N-hydroxybenzamide.

Molecular Properties

Compound Name4-[2-(2-fluoro-2-methylpropyl)-6-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]-N-hydroxybenzamide
PubChem CID166634076
Molecular FormulaC20H23FN2O3
Molecular Weight358.41 g/mol
Exact Mass358.17
IUPAC Name4-[2-(2-fluoro-2-methylpropyl)-6-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]-N-hydroxybenzamide
SMILESCC(C)(F)CN1CCc2cc(O)ccc2C1c1ccc(C(=O)NO)cc1
InChIInChI=1S/C20H23FN2O3/c1-20(2,21)12-23-10-9-15-11-16(24)7-8-17(15)18(23)13-3-5-14(6-4-13)19(25)22-26/h3-8,11,18,24,26H,9-10,12H2,1-2H3,(H,22,25)
InChIKeyUNCPOUUZMQXCEH-UHFFFAOYSA-N
XLogP3.21
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.41
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-[2-(2-fluoro-2-methylpropyl)-6-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]-N-hydroxybenzamide?
The IUPAC name of 4-[2-(2-fluoro-2-methylpropyl)-6-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]-N-hydroxybenzamide (CID 166634076) is 4-[2-(2-fluoro-2-methylpropyl)-6-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]-N-hydroxybenzamide.
What is the SMILES notation for 4-[2-(2-fluoro-2-methylpropyl)-6-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]-N-hydroxybenzamide?
The canonical SMILES for 4-[2-(2-fluoro-2-methylpropyl)-6-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]-N-hydroxybenzamide is CC(C)(F)CN1CCc2cc(O)ccc2C1c1ccc(C(=O)NO)cc1.
What is the InChIKey of 4-[2-(2-fluoro-2-methylpropyl)-6-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]-N-hydroxybenzamide?
The InChIKey is UNCPOUUZMQXCEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2O3/c1-20(2,21)12-23-10-9-15-11-16(24)7-8-17(15)18(23)13-3-5-14(6-4-13)19(25)22-26/h3-8,11,18,24,26H,9-10,12H2,1-2H3,(H,22,25).
What are the key properties of 4-[2-(2-fluoro-2-methylpropyl)-6-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]-N-hydroxybenzamide?
4-[2-(2-fluoro-2-methylpropyl)-6-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]-N-hydroxybenzamide has a molecular weight of 358.41 g/mol, XLogP of 3.21, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-fluoro-2-methylpropyl)-6-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]-N-hydroxybenzamide is sourced from PubChem (CID 166634076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).