4-chloro-7-methyl-2-[(3-methyl-1,2-oxazol-5-yl)methyl]isoquinolin-1-one

C15H13ClN2O2 — CID 134169665

IUPAC4-chloro-7-methyl-2-[(3-methyl-1,2-oxazol-5-yl)methyl]isoquinolin-1-one
SMILESCc1ccc2c(Cl)cn(Cc3cc(C)no3)c(=O)c2c1
InChIInChI=1S/C15H13ClN2O2/c1-9-3-4-12-13(5-9)15(19)18(8-14(12)16)7-11-6-10(2)17-20-11/h3-6,8H,7H2,1-2H3
InChIKeyVORFWKYGEUREJB-UHFFFAOYSA-N
MW288.73 g/mol
LogP3.31
Rot. Bonds2

About 4-chloro-7-methyl-2-[(3-methyl-1,2-oxazol-5-yl)methyl]isoquinolin-1-one

4-chloro-7-methyl-2-[(3-methyl-1,2-oxazol-5-yl)methyl]isoquinolin-1-one (PubChem CID 134169665) has the molecular formula C15H13ClN2O2 and a molecular weight of 288.73 g/mol. Its IUPAC name is 4-chloro-7-methyl-2-[(3-methyl-1,2-oxazol-5-yl)methyl]isoquinolin-1-one.

Molecular Properties

Compound Name4-chloro-7-methyl-2-[(3-methyl-1,2-oxazol-5-yl)methyl]isoquinolin-1-one
PubChem CID134169665
Molecular FormulaC15H13ClN2O2
Molecular Weight288.73 g/mol
Exact Mass288.07
IUPAC Name4-chloro-7-methyl-2-[(3-methyl-1,2-oxazol-5-yl)methyl]isoquinolin-1-one
SMILESCc1ccc2c(Cl)cn(Cc3cc(C)no3)c(=O)c2c1
InChIInChI=1S/C15H13ClN2O2/c1-9-3-4-12-13(5-9)15(19)18(8-14(12)16)7-11-6-10(2)17-20-11/h3-6,8H,7H2,1-2H3
InChIKeyVORFWKYGEUREJB-UHFFFAOYSA-N
XLogP3.31
TPSA48.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.73
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-7-methyl-2-[(3-methyl-1,2-oxazol-5-yl)methyl]isoquinolin-1-one?
The IUPAC name of 4-chloro-7-methyl-2-[(3-methyl-1,2-oxazol-5-yl)methyl]isoquinolin-1-one (CID 134169665) is 4-chloro-7-methyl-2-[(3-methyl-1,2-oxazol-5-yl)methyl]isoquinolin-1-one.
What is the SMILES notation for 4-chloro-7-methyl-2-[(3-methyl-1,2-oxazol-5-yl)methyl]isoquinolin-1-one?
The canonical SMILES for 4-chloro-7-methyl-2-[(3-methyl-1,2-oxazol-5-yl)methyl]isoquinolin-1-one is Cc1ccc2c(Cl)cn(Cc3cc(C)no3)c(=O)c2c1.
What is the InChIKey of 4-chloro-7-methyl-2-[(3-methyl-1,2-oxazol-5-yl)methyl]isoquinolin-1-one?
The InChIKey is VORFWKYGEUREJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O2/c1-9-3-4-12-13(5-9)15(19)18(8-14(12)16)7-11-6-10(2)17-20-11/h3-6,8H,7H2,1-2H3.
What are the key properties of 4-chloro-7-methyl-2-[(3-methyl-1,2-oxazol-5-yl)methyl]isoquinolin-1-one?
4-chloro-7-methyl-2-[(3-methyl-1,2-oxazol-5-yl)methyl]isoquinolin-1-one has a molecular weight of 288.73 g/mol, XLogP of 3.31, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-7-methyl-2-[(3-methyl-1,2-oxazol-5-yl)methyl]isoquinolin-1-one is sourced from PubChem (CID 134169665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).