4-methyl-2-[[3-[(3S)-oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]phthalazin-1-one

C16H16N4O3 — CID 97437342

IUPAC4-methyl-2-[[3-[(3S)-oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]phthalazin-1-one
SMILESCc1nn(Cc2nc([C@@H]3CCOC3)no2)c(=O)c2ccccc12
InChIInChI=1S/C16H16N4O3/c1-10-12-4-2-3-5-13(12)16(21)20(18-10)8-14-17-15(19-23-14)11-6-7-22-9-11/h2-5,11H,6-9H2,1H3/t11-/m1/s1
InChIKeyONDNQMMXYNDBHU-LLVKDONJSA-N
MW312.33 g/mol
LogP1.64
Rot. Bonds3

About 4-methyl-2-[[3-[(3S)-oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]phthalazin-1-one

4-methyl-2-[[3-[(3S)-oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]phthalazin-1-one (PubChem CID 97437342) has the molecular formula C16H16N4O3 and a molecular weight of 312.33 g/mol. Its IUPAC name is 4-methyl-2-[[3-[(3S)-oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]phthalazin-1-one.

Molecular Properties

Compound Name4-methyl-2-[[3-[(3S)-oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]phthalazin-1-one
PubChem CID97437342
Molecular FormulaC16H16N4O3
Molecular Weight312.33 g/mol
Exact Mass312.12
IUPAC Name4-methyl-2-[[3-[(3S)-oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]phthalazin-1-one
SMILESCc1nn(Cc2nc([C@@H]3CCOC3)no2)c(=O)c2ccccc12
InChIInChI=1S/C16H16N4O3/c1-10-12-4-2-3-5-13(12)16(21)20(18-10)8-14-17-15(19-23-14)11-6-7-22-9-11/h2-5,11H,6-9H2,1H3/t11-/m1/s1
InChIKeyONDNQMMXYNDBHU-LLVKDONJSA-N
XLogP1.64
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-methyl-2-[[3-[(3S)-oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]phthalazin-1-one with MolForge

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Related Compounds

5,6-dimethyl-2-[[3-[(3S)-oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one
CID 97434831
N-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
CID 77080498
3-[[3-[(3R)-oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-1,3-benzoxazol-2-one
CID 97434445
3-[3-[3-[(3S)-oxolan-3-yl]-1,2,4-oxadiazol-5-yl]propyl]quinazolin-4-one
CID 97454852
1-[1-[[3-[(3R)-oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]indol-3-yl]butan-1-one
CID 97454098
1-[[3-[(3S)-oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-2-one
CID 97443276
5-[2-(1,3-dimethylpyrazol-4-yl)ethyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
CID 167877520
1-[7-ethyl-1-[[3-[(3S)-oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]indol-3-yl]ethanone
CID 97437401
3-(oxolan-3-yl)-5-[(2-propan-2-ylbenzimidazol-1-yl)methyl]-1,2,4-oxadiazole
CID 72856359
2-[[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]methyl]phenol
CID 80740545
2-[(3-imidazo[1,2-a]pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]-4-methylphthalazin-1-one
CID 72938548
5-(2,3-dihydro-1H-inden-2-ylmethyl)-3-[(3R)-oxolan-3-yl]-1,2,4-oxadiazole
CID 97456867

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[[3-[(3S)-oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]phthalazin-1-one?
The IUPAC name of 4-methyl-2-[[3-[(3S)-oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]phthalazin-1-one (CID 97437342) is 4-methyl-2-[[3-[(3S)-oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]phthalazin-1-one.
What is the SMILES notation for 4-methyl-2-[[3-[(3S)-oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]phthalazin-1-one?
The canonical SMILES for 4-methyl-2-[[3-[(3S)-oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]phthalazin-1-one is Cc1nn(Cc2nc([C@@H]3CCOC3)no2)c(=O)c2ccccc12.
What is the InChIKey of 4-methyl-2-[[3-[(3S)-oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]phthalazin-1-one?
The InChIKey is ONDNQMMXYNDBHU-LLVKDONJSA-N. The full InChI is InChI=1S/C16H16N4O3/c1-10-12-4-2-3-5-13(12)16(21)20(18-10)8-14-17-15(19-23-14)11-6-7-22-9-11/h2-5,11H,6-9H2,1H3/t11-/m1/s1.
What are the key properties of 4-methyl-2-[[3-[(3S)-oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]phthalazin-1-one?
4-methyl-2-[[3-[(3S)-oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]phthalazin-1-one has a molecular weight of 312.33 g/mol, XLogP of 1.64, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[[3-[(3S)-oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]phthalazin-1-one is sourced from PubChem (CID 97437342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).