5-[chloro(isoquinolin-5-yloxy)methyl]-3-propan-2-yl-1,3-oxazolidin-2-one

C16H17ClN2O3 — CID 70505101

IUPAC5-[chloro(isoquinolin-5-yloxy)methyl]-3-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)N1CC(C(Cl)Oc2cccc3cnccc23)OC1=O
InChIInChI=1S/C16H17ClN2O3/c1-10(2)19-9-14(22-16(19)20)15(17)21-13-5-3-4-11-8-18-7-6-12(11)13/h3-8,10,14-15H,9H2,1-2H3
InChIKeyITWPFOLMSWJMTF-UHFFFAOYSA-N
MW320.78 g/mol
LogP3.41
Rot. Bonds4

About 5-[chloro(isoquinolin-5-yloxy)methyl]-3-propan-2-yl-1,3-oxazolidin-2-one

5-[chloro(isoquinolin-5-yloxy)methyl]-3-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 70505101) has the molecular formula C16H17ClN2O3 and a molecular weight of 320.78 g/mol. Its IUPAC name is 5-[chloro(isoquinolin-5-yloxy)methyl]-3-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name5-[chloro(isoquinolin-5-yloxy)methyl]-3-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID70505101
Molecular FormulaC16H17ClN2O3
Molecular Weight320.78 g/mol
Exact Mass320.09
IUPAC Name5-[chloro(isoquinolin-5-yloxy)methyl]-3-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)N1CC(C(Cl)Oc2cccc3cnccc23)OC1=O
InChIInChI=1S/C16H17ClN2O3/c1-10(2)19-9-14(22-16(19)20)15(17)21-13-5-3-4-11-8-18-7-6-12(11)13/h3-8,10,14-15H,9H2,1-2H3
InChIKeyITWPFOLMSWJMTF-UHFFFAOYSA-N
XLogP3.41
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.78
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[chloro(isoquinolin-5-yloxy)methyl]-3-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of 5-[chloro(isoquinolin-5-yloxy)methyl]-3-propan-2-yl-1,3-oxazolidin-2-one (CID 70505101) is 5-[chloro(isoquinolin-5-yloxy)methyl]-3-propan-2-yl-1,3-oxazolidin-2-one.
What is the SMILES notation for 5-[chloro(isoquinolin-5-yloxy)methyl]-3-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for 5-[chloro(isoquinolin-5-yloxy)methyl]-3-propan-2-yl-1,3-oxazolidin-2-one is CC(C)N1CC(C(Cl)Oc2cccc3cnccc23)OC1=O.
What is the InChIKey of 5-[chloro(isoquinolin-5-yloxy)methyl]-3-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is ITWPFOLMSWJMTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O3/c1-10(2)19-9-14(22-16(19)20)15(17)21-13-5-3-4-11-8-18-7-6-12(11)13/h3-8,10,14-15H,9H2,1-2H3.
What are the key properties of 5-[chloro(isoquinolin-5-yloxy)methyl]-3-propan-2-yl-1,3-oxazolidin-2-one?
5-[chloro(isoquinolin-5-yloxy)methyl]-3-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 320.78 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[chloro(isoquinolin-5-yloxy)methyl]-3-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 70505101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).