4-[(3-chloro-5-propan-2-ylisoquinolin-8-yl)oxymethyl]-3-methyl-1,3-oxazolidin-2-one

C17H19ClN2O3 — CID 166549955

IUPAC4-[(3-chloro-5-propan-2-ylisoquinolin-8-yl)oxymethyl]-3-methyl-1,3-oxazolidin-2-one
SMILESCC(C)c1ccc(OCC2COC(=O)N2C)c2cnc(Cl)cc12
InChIInChI=1S/C17H19ClN2O3/c1-10(2)12-4-5-15(14-7-19-16(18)6-13(12)14)22-8-11-9-23-17(21)20(11)3/h4-7,10-11H,8-9H2,1-3H3
InChIKeyDAXBVYICZONDBS-UHFFFAOYSA-N
MW334.80 g/mol
LogP3.84
Rot. Bonds4

About 4-[(3-chloro-5-propan-2-ylisoquinolin-8-yl)oxymethyl]-3-methyl-1,3-oxazolidin-2-one

4-[(3-chloro-5-propan-2-ylisoquinolin-8-yl)oxymethyl]-3-methyl-1,3-oxazolidin-2-one (PubChem CID 166549955) has the molecular formula C17H19ClN2O3 and a molecular weight of 334.80 g/mol. Its IUPAC name is 4-[(3-chloro-5-propan-2-ylisoquinolin-8-yl)oxymethyl]-3-methyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name4-[(3-chloro-5-propan-2-ylisoquinolin-8-yl)oxymethyl]-3-methyl-1,3-oxazolidin-2-one
PubChem CID166549955
Molecular FormulaC17H19ClN2O3
Molecular Weight334.80 g/mol
Exact Mass334.11
IUPAC Name4-[(3-chloro-5-propan-2-ylisoquinolin-8-yl)oxymethyl]-3-methyl-1,3-oxazolidin-2-one
SMILESCC(C)c1ccc(OCC2COC(=O)N2C)c2cnc(Cl)cc12
InChIInChI=1S/C17H19ClN2O3/c1-10(2)12-4-5-15(14-7-19-16(18)6-13(12)14)22-8-11-9-23-17(21)20(11)3/h4-7,10-11H,8-9H2,1-3H3
InChIKeyDAXBVYICZONDBS-UHFFFAOYSA-N
XLogP3.84
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.80
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-5-propan-2-ylisoquinolin-8-yl)oxymethyl]-3-methyl-1,3-oxazolidin-2-one?
The IUPAC name of 4-[(3-chloro-5-propan-2-ylisoquinolin-8-yl)oxymethyl]-3-methyl-1,3-oxazolidin-2-one (CID 166549955) is 4-[(3-chloro-5-propan-2-ylisoquinolin-8-yl)oxymethyl]-3-methyl-1,3-oxazolidin-2-one.
What is the SMILES notation for 4-[(3-chloro-5-propan-2-ylisoquinolin-8-yl)oxymethyl]-3-methyl-1,3-oxazolidin-2-one?
The canonical SMILES for 4-[(3-chloro-5-propan-2-ylisoquinolin-8-yl)oxymethyl]-3-methyl-1,3-oxazolidin-2-one is CC(C)c1ccc(OCC2COC(=O)N2C)c2cnc(Cl)cc12.
What is the InChIKey of 4-[(3-chloro-5-propan-2-ylisoquinolin-8-yl)oxymethyl]-3-methyl-1,3-oxazolidin-2-one?
The InChIKey is DAXBVYICZONDBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O3/c1-10(2)12-4-5-15(14-7-19-16(18)6-13(12)14)22-8-11-9-23-17(21)20(11)3/h4-7,10-11H,8-9H2,1-3H3.
What are the key properties of 4-[(3-chloro-5-propan-2-ylisoquinolin-8-yl)oxymethyl]-3-methyl-1,3-oxazolidin-2-one?
4-[(3-chloro-5-propan-2-ylisoquinolin-8-yl)oxymethyl]-3-methyl-1,3-oxazolidin-2-one has a molecular weight of 334.80 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-5-propan-2-ylisoquinolin-8-yl)oxymethyl]-3-methyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 166549955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).