4-benzyl-2,3-dihydroxy-3,4-dihydroisoquinolin-1-one

C16H15NO3 — CID 71589841

IUPAC4-benzyl-2,3-dihydroxy-3,4-dihydroisoquinolin-1-one
SMILESO=C1c2ccccc2C(Cc2ccccc2)C(O)N1O
InChIInChI=1S/C16H15NO3/c18-15-13-9-5-4-8-12(13)14(16(19)17(15)20)10-11-6-2-1-3-7-11/h1-9,14,16,19-20H,10H2
InChIKeyGNVZZPYCUHDBKZ-UHFFFAOYSA-N
MW269.30 g/mol
LogP2.18
Rot. Bonds2

About 4-benzyl-2,3-dihydroxy-3,4-dihydroisoquinolin-1-one

4-benzyl-2,3-dihydroxy-3,4-dihydroisoquinolin-1-one (PubChem CID 71589841) has the molecular formula C16H15NO3 and a molecular weight of 269.30 g/mol. Its IUPAC name is 4-benzyl-2,3-dihydroxy-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name4-benzyl-2,3-dihydroxy-3,4-dihydroisoquinolin-1-one
PubChem CID71589841
Molecular FormulaC16H15NO3
Molecular Weight269.30 g/mol
Exact Mass269.11
IUPAC Name4-benzyl-2,3-dihydroxy-3,4-dihydroisoquinolin-1-one
SMILESO=C1c2ccccc2C(Cc2ccccc2)C(O)N1O
InChIInChI=1S/C16H15NO3/c18-15-13-9-5-4-8-12(13)14(16(19)17(15)20)10-11-6-2-1-3-7-11/h1-9,14,16,19-20H,10H2
InChIKeyGNVZZPYCUHDBKZ-UHFFFAOYSA-N
XLogP2.18
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R,4S)-4-benzyl-3-hydroxy-2,8-dimethoxy-3,4-dihydroisoquinolin-1-one
CID 134961895
(4S)-2-hydroxy-4-(3-phenylpropyl)-4H-isoquinoline-1,3-dione
CID 86341459
3-hydroxy-2-(2-phenylethoxy)-3H-isoindol-1-one
CID 137496403
(3R,9bS)-3-benzyl-1-(4-methylphenyl)-3,9b-dihydroimidazo[1,2-b]isoindole-2,5-dione
CID 139198824
(2S,9bS)-2-benzyl-1-methylsulfonyl-2,9b-dihydroimidazo[1,2-b]isoindole-3,5-dione
CID 101481511
3-benzyl-3H-2-benzothiophen-1-one
CID 56970906
2-[4-(4-benzylpiperazin-1-yl)butyl]-3-hydroxy-3H-isoindol-1-one
CID 123137184
5-benzyl-6-ethyl-2-hydroxydiazinane-3,4-dione
CID 123782083
[(2R,3R)-1-benzoyl-3-benzyl-4-oxoazetidin-2-yl]methyl benzoate
CID 101110669
2-benzyl-4-(2,2-dimethylpropanoyl)-4H-isoquinoline-1,3-dione
CID 102286924
2-benzyl-3-(4-chlorophenyl)-4-hydroxy-3,4-dihydroisoquinolin-1-one
CID 134869149
(2R,5S)-2,5-dibenzyl-3-hydroxyimidazolidin-4-one
CID 59883976

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-2,3-dihydroxy-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 4-benzyl-2,3-dihydroxy-3,4-dihydroisoquinolin-1-one (CID 71589841) is 4-benzyl-2,3-dihydroxy-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 4-benzyl-2,3-dihydroxy-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 4-benzyl-2,3-dihydroxy-3,4-dihydroisoquinolin-1-one is O=C1c2ccccc2C(Cc2ccccc2)C(O)N1O.
What is the InChIKey of 4-benzyl-2,3-dihydroxy-3,4-dihydroisoquinolin-1-one?
The InChIKey is GNVZZPYCUHDBKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3/c18-15-13-9-5-4-8-12(13)14(16(19)17(15)20)10-11-6-2-1-3-7-11/h1-9,14,16,19-20H,10H2.
What are the key properties of 4-benzyl-2,3-dihydroxy-3,4-dihydroisoquinolin-1-one?
4-benzyl-2,3-dihydroxy-3,4-dihydroisoquinolin-1-one has a molecular weight of 269.30 g/mol, XLogP of 2.18, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-2,3-dihydroxy-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 71589841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).