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

C22H22Cl2N4O3 — CID 138563624

IUPAC4-[[7-[1-(azetidin-3-yl)ethyl]-5,8-dichloro-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)C4CNC4)c(Cl)c3C2=O)c2cnoc12
InChIInChI=1S/C22H22Cl2N4O3/c1-10(12-6-25-7-12)14-5-17(23)13-3-4-28(22(30)18(13)19(14)24)9-16-15-8-26-31-20(15)11(2)27-21(16)29/h5,8,10,12,25H,3-4,6-7,9H2,1-2H3,(H,27,29)
InChIKeyMUCACICARNTRDJ-UHFFFAOYSA-N
MW461.35 g/mol
LogP3.65
Rot. Bonds4

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

4-[[7-[1-(azetidin-3-yl)ethyl]-5,8-dichloro-1-oxo-3,4-dihydroisoquinolin-2-yl]methyl]-7-methyl-6H-[1,2]oxazolo[5,4-c]pyridin-5-one (PubChem CID 138563624) has the molecular formula C22H22Cl2N4O3 and a molecular weight of 461.35 g/mol. Its IUPAC name is 4-[[7-[1-(azetidin-3-yl)ethyl]-5,8-dichloro-1-oxo-3,4-dihydroisoquinolin-2-yl]methyl]-7-methyl-6H-[1,2]oxazolo[5,4-c]pyridin-5-one.

Molecular Properties

Compound Name4-[[7-[1-(azetidin-3-yl)ethyl]-5,8-dichloro-1-oxo-3,4-dihydroisoquinolin-2-yl]methyl]-7-methyl-6H-[1,2]oxazolo[5,4-c]pyridin-5-one
PubChem CID138563624
Molecular FormulaC22H22Cl2N4O3
Molecular Weight461.35 g/mol
Exact Mass460.11
IUPAC Name4-[[7-[1-(azetidin-3-yl)ethyl]-5,8-dichloro-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)C4CNC4)c(Cl)c3C2=O)c2cnoc12
InChIInChI=1S/C22H22Cl2N4O3/c1-10(12-6-25-7-12)14-5-17(23)13-3-4-28(22(30)18(13)19(14)24)9-16-15-8-26-31-20(15)11(2)27-21(16)29/h5,8,10,12,25H,3-4,6-7,9H2,1-2H3,(H,27,29)
InChIKeyMUCACICARNTRDJ-UHFFFAOYSA-N
XLogP3.65
TPSA91.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.35
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[[7-[1-(azetidin-3-yl)ethyl]-5,8-dichloro-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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Related Compounds

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
7-[1-(azetidin-3-yl)ethyl]-5,8-dichloro-2-[(1-methyl-3-oxo-2,5-dihydrocyclopenta[c]pyridin-4-yl)methyl]-3,4-dihydroisoquinolin-1-one
CID 138563524
7-[(5,8-dichloro-1-oxo-7-propan-2-yloxy-3,4-dihydroisoquinolin-2-yl)methyl]-4-methyl-5H-[1,2]oxazolo[4,5-c]pyridin-6-one
CID 138563549
5,8-dichloro-2-[(7-methyl-5-oxo-1,6-dihydropyrrolo[2,3-c]pyridin-4-yl)methyl]-7-[1-(oxetan-3-yl)ethyl]-3,4-dihydroisoquinolin-1-one
CID 135328896
5,8-dichloro-2-[(4-methyl-6-oxo-1,5-dihydropyrrolo[3,2-c]pyridin-7-yl)methyl]-7-[1-(oxetan-3-yl)ethyl]-3,4-dihydroisoquinolin-1-one
CID 138563587
4-[[7-[azetidin-3-yl(methoxy)methyl]-5,8-dichloro-1-oxo-3,4-dihydroisoquinolin-2-yl]methyl]-7-methyl-6H-thieno[2,3-c]pyridin-5-one
CID 138563613
7-[(5,8-dichloro-1-oxo-7-propan-2-yloxy-3,4-dihydroisoquinolin-2-yl)methyl]-2,4-dimethyl-5H-furo[3,2-c]pyridin-6-one
CID 135328647
7-[[5,8-dichloro-7-[(R)-(1,1-dioxothietan-3-yl)-methoxymethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]methyl]-4-methyl-5H-furo[3,2-c]pyridin-6-one
CID 138563581
5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-(2-hydroxy-1-methoxypropyl)-3,4-dihydroisoquinolin-1-one
CID 118580504
5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[(1,1-dioxothian-4-yl)-methoxymethyl]-3,4-dihydroisoquinolin-1-one
CID 118580512
5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one
CID 90233565
5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[fluoro-[1-(2-hydroxyacetyl)piperidin-4-yl]methyl]-3,4-dihydroisoquinolin-1-one;ethane
CID 159972453

Frequently Asked Questions

What is the IUPAC name of 4-[[7-[1-(azetidin-3-yl)ethyl]-5,8-dichloro-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-[[7-[1-(azetidin-3-yl)ethyl]-5,8-dichloro-1-oxo-3,4-dihydroisoquinolin-2-yl]methyl]-7-methyl-6H-[1,2]oxazolo[5,4-c]pyridin-5-one (CID 138563624) is 4-[[7-[1-(azetidin-3-yl)ethyl]-5,8-dichloro-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-[[7-[1-(azetidin-3-yl)ethyl]-5,8-dichloro-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-[[7-[1-(azetidin-3-yl)ethyl]-5,8-dichloro-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)C4CNC4)c(Cl)c3C2=O)c2cnoc12.
What is the InChIKey of 4-[[7-[1-(azetidin-3-yl)ethyl]-5,8-dichloro-1-oxo-3,4-dihydroisoquinolin-2-yl]methyl]-7-methyl-6H-[1,2]oxazolo[5,4-c]pyridin-5-one?
The InChIKey is MUCACICARNTRDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2N4O3/c1-10(12-6-25-7-12)14-5-17(23)13-3-4-28(22(30)18(13)19(14)24)9-16-15-8-26-31-20(15)11(2)27-21(16)29/h5,8,10,12,25H,3-4,6-7,9H2,1-2H3,(H,27,29).
What are the key properties of 4-[[7-[1-(azetidin-3-yl)ethyl]-5,8-dichloro-1-oxo-3,4-dihydroisoquinolin-2-yl]methyl]-7-methyl-6H-[1,2]oxazolo[5,4-c]pyridin-5-one?
4-[[7-[1-(azetidin-3-yl)ethyl]-5,8-dichloro-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 461.35 g/mol, XLogP of 3.65, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-[1-(azetidin-3-yl)ethyl]-5,8-dichloro-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 138563624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).