(1-chloro-4-hydroxyisoquinolin-3-yl) N-(2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl)carbamate

C16H11ClN2O6 — CID 118021222

IUPAC(1-chloro-4-hydroxyisoquinolin-3-yl) N-(2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl)carbamate
SMILESO=C(NC1=CC(=O)C2OC2C1O)Oc1nc(Cl)c2ccccc2c1O
InChIInChI=1S/C16H11ClN2O6/c17-14-7-4-2-1-3-6(7)10(21)15(19-14)25-16(23)18-8-5-9(20)12-13(24-12)11(8)22/h1-5,11-13,21-22H,(H,18,23)
InChIKeyQPVIBWUHGPMNRS-UHFFFAOYSA-N
MW362.73 g/mol
LogP1.28
Rot. Bonds2

About (1-chloro-4-hydroxyisoquinolin-3-yl) N-(2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl)carbamate

(1-chloro-4-hydroxyisoquinolin-3-yl) N-(2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl)carbamate (PubChem CID 118021222) has the molecular formula C16H11ClN2O6 and a molecular weight of 362.73 g/mol. Its IUPAC name is (1-chloro-4-hydroxyisoquinolin-3-yl) N-(2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl)carbamate.

Molecular Properties

Compound Name(1-chloro-4-hydroxyisoquinolin-3-yl) N-(2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl)carbamate
PubChem CID118021222
Molecular FormulaC16H11ClN2O6
Molecular Weight362.73 g/mol
Exact Mass362.03
IUPAC Name(1-chloro-4-hydroxyisoquinolin-3-yl) N-(2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl)carbamate
SMILESO=C(NC1=CC(=O)C2OC2C1O)Oc1nc(Cl)c2ccccc2c1O
InChIInChI=1S/C16H11ClN2O6/c17-14-7-4-2-1-3-6(7)10(21)15(19-14)25-16(23)18-8-5-9(20)12-13(24-12)11(8)22/h1-5,11-13,21-22H,(H,18,23)
InChIKeyQPVIBWUHGPMNRS-UHFFFAOYSA-N
XLogP1.28
TPSA121.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.73
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1-chloro-4-hydroxyisoquinolin-3-yl) N-(2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl)carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1-chloro-4-hydroxyisoquinolin-3-yl) N-(2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl)carbamate?
The IUPAC name of (1-chloro-4-hydroxyisoquinolin-3-yl) N-(2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl)carbamate (CID 118021222) is (1-chloro-4-hydroxyisoquinolin-3-yl) N-(2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl)carbamate.
What is the SMILES notation for (1-chloro-4-hydroxyisoquinolin-3-yl) N-(2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl)carbamate?
The canonical SMILES for (1-chloro-4-hydroxyisoquinolin-3-yl) N-(2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl)carbamate is O=C(NC1=CC(=O)C2OC2C1O)Oc1nc(Cl)c2ccccc2c1O.
What is the InChIKey of (1-chloro-4-hydroxyisoquinolin-3-yl) N-(2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl)carbamate?
The InChIKey is QPVIBWUHGPMNRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN2O6/c17-14-7-4-2-1-3-6(7)10(21)15(19-14)25-16(23)18-8-5-9(20)12-13(24-12)11(8)22/h1-5,11-13,21-22H,(H,18,23).
What are the key properties of (1-chloro-4-hydroxyisoquinolin-3-yl) N-(2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl)carbamate?
(1-chloro-4-hydroxyisoquinolin-3-yl) N-(2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl)carbamate has a molecular weight of 362.73 g/mol, XLogP of 1.28, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-chloro-4-hydroxyisoquinolin-3-yl) N-(2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl)carbamate is sourced from PubChem (CID 118021222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).