(3S)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-3-phenyl-3H-isoindol-1-one

C20H18N2O2 — CID 78428091

IUPAC(3S)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-3-phenyl-3H-isoindol-1-one
SMILESCc1noc(C)c1-c1ccc2c(c1)[C@H](c1ccccc1)N(C)C2=O
InChIInChI=1S/C20H18N2O2/c1-12-18(13(2)24-21-12)15-9-10-16-17(11-15)19(22(3)20(16)23)14-7-5-4-6-8-14/h4-11,19H,1-3H3/t19-/m0/s1
InChIKeyCHAKVDDAHQGTLR-IBGZPJMESA-N
MW318.38 g/mol
LogP4.13
Rot. Bonds2

About (3S)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-3-phenyl-3H-isoindol-1-one

(3S)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-3-phenyl-3H-isoindol-1-one (PubChem CID 78428091) has the molecular formula C20H18N2O2 and a molecular weight of 318.38 g/mol. Its IUPAC name is (3S)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-3-phenyl-3H-isoindol-1-one.

Molecular Properties

Compound Name(3S)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-3-phenyl-3H-isoindol-1-one
PubChem CID78428091
Molecular FormulaC20H18N2O2
Molecular Weight318.38 g/mol
Exact Mass318.14
IUPAC Name(3S)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-3-phenyl-3H-isoindol-1-one
SMILESCc1noc(C)c1-c1ccc2c(c1)[C@H](c1ccccc1)N(C)C2=O
InChIInChI=1S/C20H18N2O2/c1-12-18(13(2)24-21-12)15-9-10-16-17(11-15)19(22(3)20(16)23)14-7-5-4-6-8-14/h4-11,19H,1-3H3/t19-/m0/s1
InChIKeyCHAKVDDAHQGTLR-IBGZPJMESA-N
XLogP4.13
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-3-phenyl-3H-isoindol-1-one?
The IUPAC name of (3S)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-3-phenyl-3H-isoindol-1-one (CID 78428091) is (3S)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-3-phenyl-3H-isoindol-1-one.
What is the SMILES notation for (3S)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-3-phenyl-3H-isoindol-1-one?
The canonical SMILES for (3S)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-3-phenyl-3H-isoindol-1-one is Cc1noc(C)c1-c1ccc2c(c1)[C@H](c1ccccc1)N(C)C2=O.
What is the InChIKey of (3S)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-3-phenyl-3H-isoindol-1-one?
The InChIKey is CHAKVDDAHQGTLR-IBGZPJMESA-N. The full InChI is InChI=1S/C20H18N2O2/c1-12-18(13(2)24-21-12)15-9-10-16-17(11-15)19(22(3)20(16)23)14-7-5-4-6-8-14/h4-11,19H,1-3H3/t19-/m0/s1.
What are the key properties of (3S)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-3-phenyl-3H-isoindol-1-one?
(3S)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-3-phenyl-3H-isoindol-1-one has a molecular weight of 318.38 g/mol, XLogP of 4.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-3-phenyl-3H-isoindol-1-one is sourced from PubChem (CID 78428091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).