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

C20H19Cl2N3O4 — CID 138563549

IUPAC7-[(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
SMILESCc1[nH]c(=O)c(CN2CCc3c(Cl)cc(OC(C)C)c(Cl)c3C2=O)c2oncc12
InChIInChI=1S/C20H19Cl2N3O4/c1-9(2)28-15-6-14(21)11-4-5-25(20(27)16(11)17(15)22)8-13-18-12(7-23-29-18)10(3)24-19(13)26/h6-7,9H,4-5,8H2,1-3H3,(H,24,26)
InChIKeyQOMXQNWBDXKCOI-UHFFFAOYSA-N
MW436.30 g/mol
LogP4.12
Rot. Bonds4

About 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

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 (PubChem CID 138563549) has the molecular formula C20H19Cl2N3O4 and a molecular weight of 436.30 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-[(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
PubChem CID138563549
Molecular FormulaC20H19Cl2N3O4
Molecular Weight436.30 g/mol
Exact Mass435.08
IUPAC Name7-[(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
SMILESCc1[nH]c(=O)c(CN2CCc3c(Cl)cc(OC(C)C)c(Cl)c3C2=O)c2oncc12
InChIInChI=1S/C20H19Cl2N3O4/c1-9(2)28-15-6-14(21)11-4-5-25(20(27)16(11)17(15)22)8-13-18-12(7-23-29-18)10(3)24-19(13)26/h6-7,9H,4-5,8H2,1-3H3,(H,24,26)
InChIKeyQOMXQNWBDXKCOI-UHFFFAOYSA-N
XLogP4.12
TPSA88.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.30
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
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
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
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
5,8-dichloro-2-[(4-ethyl-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[(2S)-4-hydroxybutan-2-yl]oxy-3,4-dihydroisoquinolin-1-one
CID 90233834
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-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
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
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
8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[1-(oxolan-3-yl)triazol-4-yl]-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one
CID 90233911
7-[[5,8-dichloro-7-[ethyl(oxan-4-yl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]methyl]-4-methyl-5H-furo[3,2-c]pyridin-6-one
CID 135328888
5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[1-(2-hydroxypropanoyl)piperidin-4-yl]oxy-3,4-dihydroisoquinolin-1-one
CID 90233763

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1[nH]c(=O)c(CN2CCc3c(Cl)cc(OC(C)C)c(Cl)c3C2=O)c2oncc12.
What is the InChIKey of 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?
The InChIKey is QOMXQNWBDXKCOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2N3O4/c1-9(2)28-15-6-14(21)11-4-5-25(20(27)16(11)17(15)22)8-13-18-12(7-23-29-18)10(3)24-19(13)26/h6-7,9H,4-5,8H2,1-3H3,(H,24,26).
What are the key properties of 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?
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 has a molecular weight of 436.30 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 138563549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).