5-[3-(6-chloro-3-pyridinyl)-1,2-oxazol-5-yl]-2-propan-2-yl-3H-isoindol-1-one

C19H16ClN3O2 — CID 118727347

IUPAC5-[3-(6-chloro-3-pyridinyl)-1,2-oxazol-5-yl]-2-propan-2-yl-3H-isoindol-1-one
SMILESCC(C)N1Cc2cc(-c3cc(-c4ccc(Cl)nc4)no3)ccc2C1=O
InChIInChI=1S/C19H16ClN3O2/c1-11(2)23-10-14-7-12(3-5-15(14)19(23)24)17-8-16(22-25-17)13-4-6-18(20)21-9-13/h3-9,11H,10H2,1-2H3
InChIKeyBQEOAJIEUAFPMX-UHFFFAOYSA-N
MW353.81 g/mol
LogP4.42
Rot. Bonds3

About 5-[3-(6-chloro-3-pyridinyl)-1,2-oxazol-5-yl]-2-propan-2-yl-3H-isoindol-1-one

5-[3-(6-chloro-3-pyridinyl)-1,2-oxazol-5-yl]-2-propan-2-yl-3H-isoindol-1-one (PubChem CID 118727347) has the molecular formula C19H16ClN3O2 and a molecular weight of 353.81 g/mol. Its IUPAC name is 5-[3-(6-chloro-3-pyridinyl)-1,2-oxazol-5-yl]-2-propan-2-yl-3H-isoindol-1-one.

Molecular Properties

Compound Name5-[3-(6-chloro-3-pyridinyl)-1,2-oxazol-5-yl]-2-propan-2-yl-3H-isoindol-1-one
PubChem CID118727347
Molecular FormulaC19H16ClN3O2
Molecular Weight353.81 g/mol
Exact Mass353.09
IUPAC Name5-[3-(6-chloro-3-pyridinyl)-1,2-oxazol-5-yl]-2-propan-2-yl-3H-isoindol-1-one
SMILESCC(C)N1Cc2cc(-c3cc(-c4ccc(Cl)nc4)no3)ccc2C1=O
InChIInChI=1S/C19H16ClN3O2/c1-11(2)23-10-14-7-12(3-5-15(14)19(23)24)17-8-16(22-25-17)13-4-6-18(20)21-9-13/h3-9,11H,10H2,1-2H3
InChIKeyBQEOAJIEUAFPMX-UHFFFAOYSA-N
XLogP4.42
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.81
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(6-chloro-3-pyridinyl)-1,2-oxazol-5-yl]-2-propan-2-yl-3H-isoindol-1-one?
The IUPAC name of 5-[3-(6-chloro-3-pyridinyl)-1,2-oxazol-5-yl]-2-propan-2-yl-3H-isoindol-1-one (CID 118727347) is 5-[3-(6-chloro-3-pyridinyl)-1,2-oxazol-5-yl]-2-propan-2-yl-3H-isoindol-1-one.
What is the SMILES notation for 5-[3-(6-chloro-3-pyridinyl)-1,2-oxazol-5-yl]-2-propan-2-yl-3H-isoindol-1-one?
The canonical SMILES for 5-[3-(6-chloro-3-pyridinyl)-1,2-oxazol-5-yl]-2-propan-2-yl-3H-isoindol-1-one is CC(C)N1Cc2cc(-c3cc(-c4ccc(Cl)nc4)no3)ccc2C1=O.
What is the InChIKey of 5-[3-(6-chloro-3-pyridinyl)-1,2-oxazol-5-yl]-2-propan-2-yl-3H-isoindol-1-one?
The InChIKey is BQEOAJIEUAFPMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3O2/c1-11(2)23-10-14-7-12(3-5-15(14)19(23)24)17-8-16(22-25-17)13-4-6-18(20)21-9-13/h3-9,11H,10H2,1-2H3.
What are the key properties of 5-[3-(6-chloro-3-pyridinyl)-1,2-oxazol-5-yl]-2-propan-2-yl-3H-isoindol-1-one?
5-[3-(6-chloro-3-pyridinyl)-1,2-oxazol-5-yl]-2-propan-2-yl-3H-isoindol-1-one has a molecular weight of 353.81 g/mol, XLogP of 4.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(6-chloro-3-pyridinyl)-1,2-oxazol-5-yl]-2-propan-2-yl-3H-isoindol-1-one is sourced from PubChem (CID 118727347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).