3-chloro-1,4-dimethyl-6-(2-methyl-1,3-oxazole-4-carbonyl)-5,7-dihydropyrrolo[3,4-b]pyridin-2-one

C14H14ClN3O3 — CID 171808229

IUPAC3-chloro-1,4-dimethyl-6-(2-methyl-1,3-oxazole-4-carbonyl)-5,7-dihydropyrrolo[3,4-b]pyridin-2-one
SMILESCc1nc(C(=O)N2Cc3c(C)c(Cl)c(=O)n(C)c3C2)co1
InChIInChI=1S/C14H14ClN3O3/c1-7-9-4-18(13(19)10-6-21-8(2)16-10)5-11(9)17(3)14(20)12(7)15/h6H,4-5H2,1-3H3
InChIKeyOELZPLWQTZCJHT-UHFFFAOYSA-N
MW307.74 g/mol
LogP1.80
Rot. Bonds1

About 3-chloro-1,4-dimethyl-6-(2-methyl-1,3-oxazole-4-carbonyl)-5,7-dihydropyrrolo[3,4-b]pyridin-2-one

3-chloro-1,4-dimethyl-6-(2-methyl-1,3-oxazole-4-carbonyl)-5,7-dihydropyrrolo[3,4-b]pyridin-2-one (PubChem CID 171808229) has the molecular formula C14H14ClN3O3 and a molecular weight of 307.74 g/mol. Its IUPAC name is 3-chloro-1,4-dimethyl-6-(2-methyl-1,3-oxazole-4-carbonyl)-5,7-dihydropyrrolo[3,4-b]pyridin-2-one.

Molecular Properties

Compound Name3-chloro-1,4-dimethyl-6-(2-methyl-1,3-oxazole-4-carbonyl)-5,7-dihydropyrrolo[3,4-b]pyridin-2-one
PubChem CID171808229
Molecular FormulaC14H14ClN3O3
Molecular Weight307.74 g/mol
Exact Mass307.07
IUPAC Name3-chloro-1,4-dimethyl-6-(2-methyl-1,3-oxazole-4-carbonyl)-5,7-dihydropyrrolo[3,4-b]pyridin-2-one
SMILESCc1nc(C(=O)N2Cc3c(C)c(Cl)c(=O)n(C)c3C2)co1
InChIInChI=1S/C14H14ClN3O3/c1-7-9-4-18(13(19)10-6-21-8(2)16-10)5-11(9)17(3)14(20)12(7)15/h6H,4-5H2,1-3H3
InChIKeyOELZPLWQTZCJHT-UHFFFAOYSA-N
XLogP1.80
TPSA68.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.74
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-1,4-dimethyl-6-(2-methyl-1,3-oxazole-4-carbonyl)-5,7-dihydropyrrolo[3,4-b]pyridin-2-one?
The IUPAC name of 3-chloro-1,4-dimethyl-6-(2-methyl-1,3-oxazole-4-carbonyl)-5,7-dihydropyrrolo[3,4-b]pyridin-2-one (CID 171808229) is 3-chloro-1,4-dimethyl-6-(2-methyl-1,3-oxazole-4-carbonyl)-5,7-dihydropyrrolo[3,4-b]pyridin-2-one.
What is the SMILES notation for 3-chloro-1,4-dimethyl-6-(2-methyl-1,3-oxazole-4-carbonyl)-5,7-dihydropyrrolo[3,4-b]pyridin-2-one?
The canonical SMILES for 3-chloro-1,4-dimethyl-6-(2-methyl-1,3-oxazole-4-carbonyl)-5,7-dihydropyrrolo[3,4-b]pyridin-2-one is Cc1nc(C(=O)N2Cc3c(C)c(Cl)c(=O)n(C)c3C2)co1.
What is the InChIKey of 3-chloro-1,4-dimethyl-6-(2-methyl-1,3-oxazole-4-carbonyl)-5,7-dihydropyrrolo[3,4-b]pyridin-2-one?
The InChIKey is OELZPLWQTZCJHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O3/c1-7-9-4-18(13(19)10-6-21-8(2)16-10)5-11(9)17(3)14(20)12(7)15/h6H,4-5H2,1-3H3.
What are the key properties of 3-chloro-1,4-dimethyl-6-(2-methyl-1,3-oxazole-4-carbonyl)-5,7-dihydropyrrolo[3,4-b]pyridin-2-one?
3-chloro-1,4-dimethyl-6-(2-methyl-1,3-oxazole-4-carbonyl)-5,7-dihydropyrrolo[3,4-b]pyridin-2-one has a molecular weight of 307.74 g/mol, XLogP of 1.80, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1,4-dimethyl-6-(2-methyl-1,3-oxazole-4-carbonyl)-5,7-dihydropyrrolo[3,4-b]pyridin-2-one is sourced from PubChem (CID 171808229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).