3-(1-aminoethyl)-8-chloro-2-(1,2-oxazol-3-yl)isoquinolin-1-one

C14H12ClN3O2 — CID 78044037

IUPAC3-(1-aminoethyl)-8-chloro-2-(1,2-oxazol-3-yl)isoquinolin-1-one
SMILESCC(N)c1cc2cccc(Cl)c2c(=O)n1-c1ccon1
InChIInChI=1S/C14H12ClN3O2/c1-8(16)11-7-9-3-2-4-10(15)13(9)14(19)18(11)12-5-6-20-17-12/h2-8H,16H2,1H3
InChIKeyABWAGXDCVBUVSM-UHFFFAOYSA-N
MW289.72 g/mol
LogP2.65
Rot. Bonds2

About 3-(1-aminoethyl)-8-chloro-2-(1,2-oxazol-3-yl)isoquinolin-1-one

3-(1-aminoethyl)-8-chloro-2-(1,2-oxazol-3-yl)isoquinolin-1-one (PubChem CID 78044037) has the molecular formula C14H12ClN3O2 and a molecular weight of 289.72 g/mol. Its IUPAC name is 3-(1-aminoethyl)-8-chloro-2-(1,2-oxazol-3-yl)isoquinolin-1-one.

Molecular Properties

Compound Name3-(1-aminoethyl)-8-chloro-2-(1,2-oxazol-3-yl)isoquinolin-1-one
PubChem CID78044037
Molecular FormulaC14H12ClN3O2
Molecular Weight289.72 g/mol
Exact Mass289.06
IUPAC Name3-(1-aminoethyl)-8-chloro-2-(1,2-oxazol-3-yl)isoquinolin-1-one
SMILESCC(N)c1cc2cccc(Cl)c2c(=O)n1-c1ccon1
InChIInChI=1S/C14H12ClN3O2/c1-8(16)11-7-9-3-2-4-10(15)13(9)14(19)18(11)12-5-6-20-17-12/h2-8H,16H2,1H3
InChIKeyABWAGXDCVBUVSM-UHFFFAOYSA-N
XLogP2.65
TPSA74.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.72
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1-aminoethyl)-2-(1-benzofuran-5-yl)-8-chloroisoquinolin-1-one
CID 78060225
3-[(1S)-1-aminoethyl]-8-chloro-2-(3-chlorophenyl)isoquinolin-1-one
CID 168899867
3-[(1S)-1-aminoethyl]-8-chloro-2-(4-fluorophenyl)isoquinolin-1-one
CID 71232889
2-amino-4-[1-[8-chloro-2-(1,2-oxazol-3-yl)-1-oxoisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile
CID 78047145
3-[(1S)-1-aminoethyl]-8-chloro-2-quinolin-7-ylisoquinolin-1-one
CID 71273967
3-[(1S)-1-aminoethyl]-8-chloro-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one
CID 71235928
3-[(1R)-1-aminoethyl]sulfanyl-8-chloro-2-phenylisoquinolin-1-one
CID 144717299
3-[(1S)-1-aminoethyl]-8-hydroxy-2-phenylisoquinolin-1-one
CID 71273824
8-chloro-2-phenyl-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one
CID 123264128
3-(1-aminoethyl)-2-phenyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-one
CID 123261572
3-[(1S)-1-aminoethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[(2-amino-6-methoxypyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;4-chloro-6-methoxypyrimidin-2-amine;methane
CID 157339893
8-chloro-2-(2,2-dimethylpropyl)-3-propan-2-ylisoquinolin-1-one
CID 71291782

Frequently Asked Questions

What is the IUPAC name of 3-(1-aminoethyl)-8-chloro-2-(1,2-oxazol-3-yl)isoquinolin-1-one?
The IUPAC name of 3-(1-aminoethyl)-8-chloro-2-(1,2-oxazol-3-yl)isoquinolin-1-one (CID 78044037) is 3-(1-aminoethyl)-8-chloro-2-(1,2-oxazol-3-yl)isoquinolin-1-one.
What is the SMILES notation for 3-(1-aminoethyl)-8-chloro-2-(1,2-oxazol-3-yl)isoquinolin-1-one?
The canonical SMILES for 3-(1-aminoethyl)-8-chloro-2-(1,2-oxazol-3-yl)isoquinolin-1-one is CC(N)c1cc2cccc(Cl)c2c(=O)n1-c1ccon1.
What is the InChIKey of 3-(1-aminoethyl)-8-chloro-2-(1,2-oxazol-3-yl)isoquinolin-1-one?
The InChIKey is ABWAGXDCVBUVSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O2/c1-8(16)11-7-9-3-2-4-10(15)13(9)14(19)18(11)12-5-6-20-17-12/h2-8H,16H2,1H3.
What are the key properties of 3-(1-aminoethyl)-8-chloro-2-(1,2-oxazol-3-yl)isoquinolin-1-one?
3-(1-aminoethyl)-8-chloro-2-(1,2-oxazol-3-yl)isoquinolin-1-one has a molecular weight of 289.72 g/mol, XLogP of 2.65, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-aminoethyl)-8-chloro-2-(1,2-oxazol-3-yl)isoquinolin-1-one is sourced from PubChem (CID 78044037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).