2-(4-chloro-3-fluorophenyl)-2-[[hydroxy-[3-(2-hydroxyethylamino)isoquinolin-6-yl]methyl]amino]ethanol

C20H21ClFN3O3 — CID 123463059

IUPAC2-(4-chloro-3-fluorophenyl)-2-[[hydroxy-[3-(2-hydroxyethylamino)isoquinolin-6-yl]methyl]amino]ethanol
SMILESOCCNc1cc2cc(C(O)NC(CO)c3ccc(Cl)c(F)c3)ccc2cn1
InChIInChI=1S/C20H21ClFN3O3/c21-16-4-3-12(8-17(16)22)18(11-27)25-20(28)13-1-2-14-10-24-19(23-5-6-26)9-15(14)7-13/h1-4,7-10,18,20,25-28H,5-6,11H2,(H,23,24)
InChIKeyXOSPLKHDBDZAQT-UHFFFAOYSA-N
MW405.86 g/mol
LogP2.75
Rot. Bonds8

About 2-(4-chloro-3-fluorophenyl)-2-[[hydroxy-[3-(2-hydroxyethylamino)isoquinolin-6-yl]methyl]amino]ethanol

2-(4-chloro-3-fluorophenyl)-2-[[hydroxy-[3-(2-hydroxyethylamino)isoquinolin-6-yl]methyl]amino]ethanol (PubChem CID 123463059) has the molecular formula C20H21ClFN3O3 and a molecular weight of 405.86 g/mol. Its IUPAC name is 2-(4-chloro-3-fluorophenyl)-2-[[hydroxy-[3-(2-hydroxyethylamino)isoquinolin-6-yl]methyl]amino]ethanol.

Molecular Properties

Compound Name2-(4-chloro-3-fluorophenyl)-2-[[hydroxy-[3-(2-hydroxyethylamino)isoquinolin-6-yl]methyl]amino]ethanol
PubChem CID123463059
Molecular FormulaC20H21ClFN3O3
Molecular Weight405.86 g/mol
Exact Mass405.13
IUPAC Name2-(4-chloro-3-fluorophenyl)-2-[[hydroxy-[3-(2-hydroxyethylamino)isoquinolin-6-yl]methyl]amino]ethanol
SMILESOCCNc1cc2cc(C(O)NC(CO)c3ccc(Cl)c(F)c3)ccc2cn1
InChIInChI=1S/C20H21ClFN3O3/c21-16-4-3-12(8-17(16)22)18(11-27)25-20(28)13-1-2-14-10-24-19(23-5-6-26)9-15(14)7-13/h1-4,7-10,18,20,25-28H,5-6,11H2,(H,23,24)
InChIKeyXOSPLKHDBDZAQT-UHFFFAOYSA-N
XLogP2.75
TPSA97.64 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.86
LogP ≤ 52.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-(4-chloro-3-fluorophenyl)-2-[[hydroxy-[3-(2-hydroxyethylamino)isoquinolin-6-yl]methyl]amino]ethanol 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 2-(4-chloro-3-fluorophenyl)-2-[[hydroxy-[3-(2-hydroxyethylamino)isoquinolin-6-yl]methyl]amino]ethanol?
The IUPAC name of 2-(4-chloro-3-fluorophenyl)-2-[[hydroxy-[3-(2-hydroxyethylamino)isoquinolin-6-yl]methyl]amino]ethanol (CID 123463059) is 2-(4-chloro-3-fluorophenyl)-2-[[hydroxy-[3-(2-hydroxyethylamino)isoquinolin-6-yl]methyl]amino]ethanol.
What is the SMILES notation for 2-(4-chloro-3-fluorophenyl)-2-[[hydroxy-[3-(2-hydroxyethylamino)isoquinolin-6-yl]methyl]amino]ethanol?
The canonical SMILES for 2-(4-chloro-3-fluorophenyl)-2-[[hydroxy-[3-(2-hydroxyethylamino)isoquinolin-6-yl]methyl]amino]ethanol is OCCNc1cc2cc(C(O)NC(CO)c3ccc(Cl)c(F)c3)ccc2cn1.
What is the InChIKey of 2-(4-chloro-3-fluorophenyl)-2-[[hydroxy-[3-(2-hydroxyethylamino)isoquinolin-6-yl]methyl]amino]ethanol?
The InChIKey is XOSPLKHDBDZAQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClFN3O3/c21-16-4-3-12(8-17(16)22)18(11-27)25-20(28)13-1-2-14-10-24-19(23-5-6-26)9-15(14)7-13/h1-4,7-10,18,20,25-28H,5-6,11H2,(H,23,24).
What are the key properties of 2-(4-chloro-3-fluorophenyl)-2-[[hydroxy-[3-(2-hydroxyethylamino)isoquinolin-6-yl]methyl]amino]ethanol?
2-(4-chloro-3-fluorophenyl)-2-[[hydroxy-[3-(2-hydroxyethylamino)isoquinolin-6-yl]methyl]amino]ethanol has a molecular weight of 405.86 g/mol, XLogP of 2.75, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-fluorophenyl)-2-[[hydroxy-[3-(2-hydroxyethylamino)isoquinolin-6-yl]methyl]amino]ethanol is sourced from PubChem (CID 123463059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).