6-[(2S)-2-hydroxy-4-phenylbutyl]-3,4-dimethyl-[1,2]oxazolo[3,4-d]pyridazin-7-one

C17H19N3O3 — CID 99777563

IUPAC6-[(2S)-2-hydroxy-4-phenylbutyl]-3,4-dimethyl-[1,2]oxazolo[3,4-d]pyridazin-7-one
SMILESCc1nn(C[C@@H](O)CCc2ccccc2)c(=O)c2noc(C)c12
InChIInChI=1S/C17H19N3O3/c1-11-15-12(2)23-19-16(15)17(22)20(18-11)10-14(21)9-8-13-6-4-3-5-7-13/h3-7,14,21H,8-10H2,1-2H3/t14-/m0/s1
InChIKeyOXGHEVKZOQABMF-AWEZNQCLSA-N
MW313.36 g/mol
LogP2.00
Rot. Bonds5

About 6-[(2S)-2-hydroxy-4-phenylbutyl]-3,4-dimethyl-[1,2]oxazolo[3,4-d]pyridazin-7-one

6-[(2S)-2-hydroxy-4-phenylbutyl]-3,4-dimethyl-[1,2]oxazolo[3,4-d]pyridazin-7-one (PubChem CID 99777563) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is 6-[(2S)-2-hydroxy-4-phenylbutyl]-3,4-dimethyl-[1,2]oxazolo[3,4-d]pyridazin-7-one.

Molecular Properties

Compound Name6-[(2S)-2-hydroxy-4-phenylbutyl]-3,4-dimethyl-[1,2]oxazolo[3,4-d]pyridazin-7-one
PubChem CID99777563
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Name6-[(2S)-2-hydroxy-4-phenylbutyl]-3,4-dimethyl-[1,2]oxazolo[3,4-d]pyridazin-7-one
SMILESCc1nn(C[C@@H](O)CCc2ccccc2)c(=O)c2noc(C)c12
InChIInChI=1S/C17H19N3O3/c1-11-15-12(2)23-19-16(15)17(22)20(18-11)10-14(21)9-8-13-6-4-3-5-7-13/h3-7,14,21H,8-10H2,1-2H3/t14-/m0/s1
InChIKeyOXGHEVKZOQABMF-AWEZNQCLSA-N
XLogP2.00
TPSA81.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-[(2S)-2-hydroxy-4-phenylbutyl]-3,4-dimethyl-[1,2]oxazolo[3,4-d]pyridazin-7-one with MolForge

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Related Compounds

2-(3,4-dimethyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl)-N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 95064731
6-[(2S)-2-hydroxy-3-[(S)-(4-methylphenyl)-phenylmethoxy]propyl]-3,4-dimethyl-[1,2]oxazolo[3,4-d]pyridazin-7-one
CID 52858620
2-(3,4-dimethyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl)-N-(2-phenylethyl)acetamide
CID 53056505
2-(3,4-dimethyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl)-N-(3-phenylpropyl)acetamide
CID 53056256
6-[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-3,4-dimethyl-[1,2]oxazolo[3,4-d]pyridazin-7-one
CID 110921665
2-(3,4-dimethyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl)-N-[(2-methylphenyl)methyl]acetamide
CID 53056326
6-benzyl-3-methyl-4-phenyl-[1,2]oxazolo[3,4-d]pyridazin-7-one
CID 14873184
3-(3,4-dimethyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl)-N-[(2R)-2-phenylpropyl]propanamide
CID 95990682
2-(3,4-dimethyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl)-N-[2-(2-methoxyphenyl)ethyl]acetamide
CID 53056329
2-(3,4-dimethyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl)-N-(3-methylphenyl)acetamide
CID 53056535
2-[4-[2-(aminomethyl)phenyl]-2-hydroxybutyl]-4-methylphthalazin-1-one
CID 145365311
2-[(3-methyl-7-oxo-4-phenyl-[1,2]oxazolo[3,4-d]pyridazin-6-yl)methyl]pentanedinitrile
CID 51107481

Frequently Asked Questions

What is the IUPAC name of 6-[(2S)-2-hydroxy-4-phenylbutyl]-3,4-dimethyl-[1,2]oxazolo[3,4-d]pyridazin-7-one?
The IUPAC name of 6-[(2S)-2-hydroxy-4-phenylbutyl]-3,4-dimethyl-[1,2]oxazolo[3,4-d]pyridazin-7-one (CID 99777563) is 6-[(2S)-2-hydroxy-4-phenylbutyl]-3,4-dimethyl-[1,2]oxazolo[3,4-d]pyridazin-7-one.
What is the SMILES notation for 6-[(2S)-2-hydroxy-4-phenylbutyl]-3,4-dimethyl-[1,2]oxazolo[3,4-d]pyridazin-7-one?
The canonical SMILES for 6-[(2S)-2-hydroxy-4-phenylbutyl]-3,4-dimethyl-[1,2]oxazolo[3,4-d]pyridazin-7-one is Cc1nn(C[C@@H](O)CCc2ccccc2)c(=O)c2noc(C)c12.
What is the InChIKey of 6-[(2S)-2-hydroxy-4-phenylbutyl]-3,4-dimethyl-[1,2]oxazolo[3,4-d]pyridazin-7-one?
The InChIKey is OXGHEVKZOQABMF-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H19N3O3/c1-11-15-12(2)23-19-16(15)17(22)20(18-11)10-14(21)9-8-13-6-4-3-5-7-13/h3-7,14,21H,8-10H2,1-2H3/t14-/m0/s1.
What are the key properties of 6-[(2S)-2-hydroxy-4-phenylbutyl]-3,4-dimethyl-[1,2]oxazolo[3,4-d]pyridazin-7-one?
6-[(2S)-2-hydroxy-4-phenylbutyl]-3,4-dimethyl-[1,2]oxazolo[3,4-d]pyridazin-7-one has a molecular weight of 313.36 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2S)-2-hydroxy-4-phenylbutyl]-3,4-dimethyl-[1,2]oxazolo[3,4-d]pyridazin-7-one is sourced from PubChem (CID 99777563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).