4-methyl-2-[3-[(2R)-1-(1,3,4-oxadiazol-2-yl)propan-2-yl]phenyl]-3H-isoindol-1-one

C20H19N3O2 — CID 167556743

IUPAC4-methyl-2-[3-[(2R)-1-(1,3,4-oxadiazol-2-yl)propan-2-yl]phenyl]-3H-isoindol-1-one
SMILESCc1cccc2c1CN(c1cccc([C@H](C)Cc3nnco3)c1)C2=O
InChIInChI=1S/C20H19N3O2/c1-13-5-3-8-17-18(13)11-23(20(17)24)16-7-4-6-15(10-16)14(2)9-19-22-21-12-25-19/h3-8,10,12,14H,9,11H2,1-2H3/t14-/m1/s1
InChIKeyDCMCFFSNOQKWSC-CQSZACIVSA-N
MW333.39 g/mol
LogP3.88
Rot. Bonds4

About 4-methyl-2-[3-[(2R)-1-(1,3,4-oxadiazol-2-yl)propan-2-yl]phenyl]-3H-isoindol-1-one

4-methyl-2-[3-[(2R)-1-(1,3,4-oxadiazol-2-yl)propan-2-yl]phenyl]-3H-isoindol-1-one (PubChem CID 167556743) has the molecular formula C20H19N3O2 and a molecular weight of 333.39 g/mol. Its IUPAC name is 4-methyl-2-[3-[(2R)-1-(1,3,4-oxadiazol-2-yl)propan-2-yl]phenyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name4-methyl-2-[3-[(2R)-1-(1,3,4-oxadiazol-2-yl)propan-2-yl]phenyl]-3H-isoindol-1-one
PubChem CID167556743
Molecular FormulaC20H19N3O2
Molecular Weight333.39 g/mol
Exact Mass333.15
IUPAC Name4-methyl-2-[3-[(2R)-1-(1,3,4-oxadiazol-2-yl)propan-2-yl]phenyl]-3H-isoindol-1-one
SMILESCc1cccc2c1CN(c1cccc([C@H](C)Cc3nnco3)c1)C2=O
InChIInChI=1S/C20H19N3O2/c1-13-5-3-8-17-18(13)11-23(20(17)24)16-7-4-6-15(10-16)14(2)9-19-22-21-12-25-19/h3-8,10,12,14H,9,11H2,1-2H3/t14-/m1/s1
InChIKeyDCMCFFSNOQKWSC-CQSZACIVSA-N
XLogP3.88
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[3-[(2R)-1-(1,3,4-oxadiazol-2-yl)propan-2-yl]phenyl]-3H-isoindol-1-one?
The IUPAC name of 4-methyl-2-[3-[(2R)-1-(1,3,4-oxadiazol-2-yl)propan-2-yl]phenyl]-3H-isoindol-1-one (CID 167556743) is 4-methyl-2-[3-[(2R)-1-(1,3,4-oxadiazol-2-yl)propan-2-yl]phenyl]-3H-isoindol-1-one.
What is the SMILES notation for 4-methyl-2-[3-[(2R)-1-(1,3,4-oxadiazol-2-yl)propan-2-yl]phenyl]-3H-isoindol-1-one?
The canonical SMILES for 4-methyl-2-[3-[(2R)-1-(1,3,4-oxadiazol-2-yl)propan-2-yl]phenyl]-3H-isoindol-1-one is Cc1cccc2c1CN(c1cccc([C@H](C)Cc3nnco3)c1)C2=O.
What is the InChIKey of 4-methyl-2-[3-[(2R)-1-(1,3,4-oxadiazol-2-yl)propan-2-yl]phenyl]-3H-isoindol-1-one?
The InChIKey is DCMCFFSNOQKWSC-CQSZACIVSA-N. The full InChI is InChI=1S/C20H19N3O2/c1-13-5-3-8-17-18(13)11-23(20(17)24)16-7-4-6-15(10-16)14(2)9-19-22-21-12-25-19/h3-8,10,12,14H,9,11H2,1-2H3/t14-/m1/s1.
What are the key properties of 4-methyl-2-[3-[(2R)-1-(1,3,4-oxadiazol-2-yl)propan-2-yl]phenyl]-3H-isoindol-1-one?
4-methyl-2-[3-[(2R)-1-(1,3,4-oxadiazol-2-yl)propan-2-yl]phenyl]-3H-isoindol-1-one has a molecular weight of 333.39 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[3-[(2R)-1-(1,3,4-oxadiazol-2-yl)propan-2-yl]phenyl]-3H-isoindol-1-one is sourced from PubChem (CID 167556743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).