5-hexyl-3-isoquinolin-6-yl-1,3-oxazolidin-2-one

C18H22N2O2 — CID 59580228

IUPAC5-hexyl-3-isoquinolin-6-yl-1,3-oxazolidin-2-one
SMILESCCCCCCC1CN(c2ccc3cnccc3c2)C(=O)O1
InChIInChI=1S/C18H22N2O2/c1-2-3-4-5-6-17-13-20(18(21)22-17)16-8-7-15-12-19-10-9-14(15)11-16/h7-12,17H,2-6,13H2,1H3
InChIKeyHLAHIDBQSHVHJA-UHFFFAOYSA-N
MW298.39 g/mol
LogP4.53
Rot. Bonds6

About 5-hexyl-3-isoquinolin-6-yl-1,3-oxazolidin-2-one

5-hexyl-3-isoquinolin-6-yl-1,3-oxazolidin-2-one (PubChem CID 59580228) has the molecular formula C18H22N2O2 and a molecular weight of 298.39 g/mol. Its IUPAC name is 5-hexyl-3-isoquinolin-6-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name5-hexyl-3-isoquinolin-6-yl-1,3-oxazolidin-2-one
PubChem CID59580228
Molecular FormulaC18H22N2O2
Molecular Weight298.39 g/mol
Exact Mass298.17
IUPAC Name5-hexyl-3-isoquinolin-6-yl-1,3-oxazolidin-2-one
SMILESCCCCCCC1CN(c2ccc3cnccc3c2)C(=O)O1
InChIInChI=1S/C18H22N2O2/c1-2-3-4-5-6-17-13-20(18(21)22-17)16-8-7-15-12-19-10-9-14(15)11-16/h7-12,17H,2-6,13H2,1H3
InChIKeyHLAHIDBQSHVHJA-UHFFFAOYSA-N
XLogP4.53
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-hexyl-3-isoquinolin-6-yl-1,3-oxazolidin-2-one?
The IUPAC name of 5-hexyl-3-isoquinolin-6-yl-1,3-oxazolidin-2-one (CID 59580228) is 5-hexyl-3-isoquinolin-6-yl-1,3-oxazolidin-2-one.
What is the SMILES notation for 5-hexyl-3-isoquinolin-6-yl-1,3-oxazolidin-2-one?
The canonical SMILES for 5-hexyl-3-isoquinolin-6-yl-1,3-oxazolidin-2-one is CCCCCCC1CN(c2ccc3cnccc3c2)C(=O)O1.
What is the InChIKey of 5-hexyl-3-isoquinolin-6-yl-1,3-oxazolidin-2-one?
The InChIKey is HLAHIDBQSHVHJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2/c1-2-3-4-5-6-17-13-20(18(21)22-17)16-8-7-15-12-19-10-9-14(15)11-16/h7-12,17H,2-6,13H2,1H3.
What are the key properties of 5-hexyl-3-isoquinolin-6-yl-1,3-oxazolidin-2-one?
5-hexyl-3-isoquinolin-6-yl-1,3-oxazolidin-2-one has a molecular weight of 298.39 g/mol, XLogP of 4.53, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hexyl-3-isoquinolin-6-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 59580228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).