4-[[5,8-dichloro-7-[1-(oxetan-3-yl)ethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]methyl]-7-methyl-6H-[1,2]oxazolo[5,4-c]pyridin-5-one

C22H21Cl2N3O4 — CID 138563686

IUPAC4-[[5,8-dichloro-7-[1-(oxetan-3-yl)ethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]methyl]-7-methyl-6H-[1,2]oxazolo[5,4-c]pyridin-5-one
SMILESCc1[nH]c(=O)c(CN2CCc3c(Cl)cc(C(C)C4COC4)c(Cl)c3C2=O)c2cnoc12
InChIInChI=1S/C22H21Cl2N3O4/c1-10(12-8-30-9-12)14-5-17(23)13-3-4-27(22(29)18(13)19(14)24)7-16-15-6-25-31-20(15)11(2)26-21(16)28/h5-6,10,12H,3-4,7-9H2,1-2H3,(H,26,28)
InChIKeyXZGAOXQDZDRMKA-UHFFFAOYSA-N
MW462.33 g/mol
LogP4.08
Rot. Bonds4

About 4-[[5,8-dichloro-7-[1-(oxetan-3-yl)ethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]methyl]-7-methyl-6H-[1,2]oxazolo[5,4-c]pyridin-5-one

4-[[5,8-dichloro-7-[1-(oxetan-3-yl)ethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]methyl]-7-methyl-6H-[1,2]oxazolo[5,4-c]pyridin-5-one (PubChem CID 138563686) has the molecular formula C22H21Cl2N3O4 and a molecular weight of 462.33 g/mol. Its IUPAC name is 4-[[5,8-dichloro-7-[1-(oxetan-3-yl)ethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]methyl]-7-methyl-6H-[1,2]oxazolo[5,4-c]pyridin-5-one.

Molecular Properties

Compound Name4-[[5,8-dichloro-7-[1-(oxetan-3-yl)ethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]methyl]-7-methyl-6H-[1,2]oxazolo[5,4-c]pyridin-5-one
PubChem CID138563686
Molecular FormulaC22H21Cl2N3O4
Molecular Weight462.33 g/mol
Exact Mass461.09
IUPAC Name4-[[5,8-dichloro-7-[1-(oxetan-3-yl)ethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]methyl]-7-methyl-6H-[1,2]oxazolo[5,4-c]pyridin-5-one
SMILESCc1[nH]c(=O)c(CN2CCc3c(Cl)cc(C(C)C4COC4)c(Cl)c3C2=O)c2cnoc12
InChIInChI=1S/C22H21Cl2N3O4/c1-10(12-8-30-9-12)14-5-17(23)13-3-4-27(22(29)18(13)19(14)24)7-16-15-6-25-31-20(15)11(2)26-21(16)28/h5-6,10,12H,3-4,7-9H2,1-2H3,(H,26,28)
InChIKeyXZGAOXQDZDRMKA-UHFFFAOYSA-N
XLogP4.08
TPSA88.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.33
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[[5,8-dichloro-7-[1-(oxetan-3-yl)ethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]methyl]-7-methyl-6H-[1,2]oxazolo[5,4-c]pyridin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[5,8-dichloro-7-[1-(oxetan-3-yl)ethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]methyl]-7-methyl-6H-[1,2]oxazolo[5,4-c]pyridin-5-one?
The IUPAC name of 4-[[5,8-dichloro-7-[1-(oxetan-3-yl)ethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]methyl]-7-methyl-6H-[1,2]oxazolo[5,4-c]pyridin-5-one (CID 138563686) is 4-[[5,8-dichloro-7-[1-(oxetan-3-yl)ethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]methyl]-7-methyl-6H-[1,2]oxazolo[5,4-c]pyridin-5-one.
What is the SMILES notation for 4-[[5,8-dichloro-7-[1-(oxetan-3-yl)ethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]methyl]-7-methyl-6H-[1,2]oxazolo[5,4-c]pyridin-5-one?
The canonical SMILES for 4-[[5,8-dichloro-7-[1-(oxetan-3-yl)ethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]methyl]-7-methyl-6H-[1,2]oxazolo[5,4-c]pyridin-5-one is Cc1[nH]c(=O)c(CN2CCc3c(Cl)cc(C(C)C4COC4)c(Cl)c3C2=O)c2cnoc12.
What is the InChIKey of 4-[[5,8-dichloro-7-[1-(oxetan-3-yl)ethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]methyl]-7-methyl-6H-[1,2]oxazolo[5,4-c]pyridin-5-one?
The InChIKey is XZGAOXQDZDRMKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2N3O4/c1-10(12-8-30-9-12)14-5-17(23)13-3-4-27(22(29)18(13)19(14)24)7-16-15-6-25-31-20(15)11(2)26-21(16)28/h5-6,10,12H,3-4,7-9H2,1-2H3,(H,26,28).
What are the key properties of 4-[[5,8-dichloro-7-[1-(oxetan-3-yl)ethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]methyl]-7-methyl-6H-[1,2]oxazolo[5,4-c]pyridin-5-one?
4-[[5,8-dichloro-7-[1-(oxetan-3-yl)ethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]methyl]-7-methyl-6H-[1,2]oxazolo[5,4-c]pyridin-5-one has a molecular weight of 462.33 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5,8-dichloro-7-[1-(oxetan-3-yl)ethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]methyl]-7-methyl-6H-[1,2]oxazolo[5,4-c]pyridin-5-one is sourced from PubChem (CID 138563686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).