1-[8-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol

C18H27BClNO3 — CID 174187204

IUPAC1-[8-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol
SMILESCC(O)CN1CCc2cc(B3OC(C)(C)C(C)(C)O3)cc(Cl)c2C1
InChIInChI=1S/C18H27BClNO3/c1-12(22)10-21-7-6-13-8-14(9-16(20)15(13)11-21)19-23-17(2,3)18(4,5)24-19/h8-9,12,22H,6-7,10-11H2,1-5H3
InChIKeyQKSSHDBAUKAWEX-UHFFFAOYSA-N
MW351.68 g/mol
LogP2.38
Rot. Bonds3

About 1-[8-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol

1-[8-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol (PubChem CID 174187204) has the molecular formula C18H27BClNO3 and a molecular weight of 351.68 g/mol. Its IUPAC name is 1-[8-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol.

Molecular Properties

Compound Name1-[8-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol
PubChem CID174187204
Molecular FormulaC18H27BClNO3
Molecular Weight351.68 g/mol
Exact Mass351.18
IUPAC Name1-[8-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol
SMILESCC(O)CN1CCc2cc(B3OC(C)(C)C(C)(C)O3)cc(Cl)c2C1
InChIInChI=1S/C18H27BClNO3/c1-12(22)10-21-7-6-13-8-14(9-16(20)15(13)11-21)19-23-17(2,3)18(4,5)24-19/h8-9,12,22H,6-7,10-11H2,1-5H3
InChIKeyQKSSHDBAUKAWEX-UHFFFAOYSA-N
XLogP2.38
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.68
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[8-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol 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-[8-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol?
The IUPAC name of 1-[8-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol (CID 174187204) is 1-[8-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol.
What is the SMILES notation for 1-[8-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol?
The canonical SMILES for 1-[8-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol is CC(O)CN1CCc2cc(B3OC(C)(C)C(C)(C)O3)cc(Cl)c2C1.
What is the InChIKey of 1-[8-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol?
The InChIKey is QKSSHDBAUKAWEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27BClNO3/c1-12(22)10-21-7-6-13-8-14(9-16(20)15(13)11-21)19-23-17(2,3)18(4,5)24-19/h8-9,12,22H,6-7,10-11H2,1-5H3.
What are the key properties of 1-[8-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol?
1-[8-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol has a molecular weight of 351.68 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol is sourced from PubChem (CID 174187204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).