5-(4-tert-butylphenyl)-6-[(2-fluorophenyl)methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium chloride

C27H27ClFNO2 — CID 87621460

IUPAC5-(4-tert-butylphenyl)-6-[(2-fluorophenyl)methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium chloride
SMILESCC(C)(C)c1ccc(C2=[N+](Cc3ccccc3F)CCc3cc4c(cc32)OCO4)cc1.[Cl-]
InChIInChI=1S/C27H27FNO2.ClH/c1-27(2,3)21-10-8-18(9-11-21)26-22-15-25-24(30-17-31-25)14-19(22)12-13-29(26)16-20-6-4-5-7-23(20)28;/h4-11,14-15H,12-13,16-17H2,1-3H3;1H/q+1;/p-1
InChIKeyUWINIPFYUOLLQE-UHFFFAOYSA-M
MW451.97 g/mol
LogP2.46
Rot. Bonds3

About 5-(4-tert-butylphenyl)-6-[(2-fluorophenyl)methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium chloride

5-(4-tert-butylphenyl)-6-[(2-fluorophenyl)methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium chloride (PubChem CID 87621460) has the molecular formula C27H27ClFNO2 and a molecular weight of 451.97 g/mol. Its IUPAC name is 5-(4-tert-butylphenyl)-6-[(2-fluorophenyl)methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium chloride.

Molecular Properties

Compound Name5-(4-tert-butylphenyl)-6-[(2-fluorophenyl)methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium chloride
PubChem CID87621460
Molecular FormulaC27H27ClFNO2
Molecular Weight451.97 g/mol
Exact Mass451.17
IUPAC Name5-(4-tert-butylphenyl)-6-[(2-fluorophenyl)methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium chloride
SMILESCC(C)(C)c1ccc(C2=[N+](Cc3ccccc3F)CCc3cc4c(cc32)OCO4)cc1.[Cl-]
InChIInChI=1S/C27H27FNO2.ClH/c1-27(2,3)21-10-8-18(9-11-21)26-22-15-25-24(30-17-31-25)14-19(22)12-13-29(26)16-20-6-4-5-7-23(20)28;/h4-11,14-15H,12-13,16-17H2,1-3H3;1H/q+1;/p-1
InChIKeyUWINIPFYUOLLQE-UHFFFAOYSA-M
XLogP2.46
TPSA21.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.97
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 5-(4-tert-butylphenyl)-6-[(2-fluorophenyl)methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium chloride 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 5-(4-tert-butylphenyl)-6-[(2-fluorophenyl)methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium chloride?
The IUPAC name of 5-(4-tert-butylphenyl)-6-[(2-fluorophenyl)methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium chloride (CID 87621460) is 5-(4-tert-butylphenyl)-6-[(2-fluorophenyl)methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium chloride.
What is the SMILES notation for 5-(4-tert-butylphenyl)-6-[(2-fluorophenyl)methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium chloride?
The canonical SMILES for 5-(4-tert-butylphenyl)-6-[(2-fluorophenyl)methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium chloride is CC(C)(C)c1ccc(C2=[N+](Cc3ccccc3F)CCc3cc4c(cc32)OCO4)cc1.[Cl-].
What is the InChIKey of 5-(4-tert-butylphenyl)-6-[(2-fluorophenyl)methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium chloride?
The InChIKey is UWINIPFYUOLLQE-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H27FNO2.ClH/c1-27(2,3)21-10-8-18(9-11-21)26-22-15-25-24(30-17-31-25)14-19(22)12-13-29(26)16-20-6-4-5-7-23(20)28;/h4-11,14-15H,12-13,16-17H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 5-(4-tert-butylphenyl)-6-[(2-fluorophenyl)methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium chloride?
5-(4-tert-butylphenyl)-6-[(2-fluorophenyl)methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium chloride has a molecular weight of 451.97 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-tert-butylphenyl)-6-[(2-fluorophenyl)methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium chloride is sourced from PubChem (CID 87621460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).