6-[(4-bromophenyl)methyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline

C17H16BrNO2 — CID 73212264

IUPAC6-[(4-bromophenyl)methyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline
SMILESBrc1ccc(CN2CCc3cc4c(cc3C2)OCO4)cc1
InChIInChI=1S/C17H16BrNO2/c18-15-3-1-12(2-4-15)9-19-6-5-13-7-16-17(21-11-20-16)8-14(13)10-19/h1-4,7-8H,5-6,9-11H2
InChIKeyMLEHJUFEEXTBLZ-UHFFFAOYSA-N
MW346.22 g/mol
LogP3.74
Rot. Bonds2

About 6-[(4-bromophenyl)methyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline

6-[(4-bromophenyl)methyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline (PubChem CID 73212264) has the molecular formula C17H16BrNO2 and a molecular weight of 346.22 g/mol. Its IUPAC name is 6-[(4-bromophenyl)methyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline.

Molecular Properties

Compound Name6-[(4-bromophenyl)methyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline
PubChem CID73212264
Molecular FormulaC17H16BrNO2
Molecular Weight346.22 g/mol
Exact Mass345.04
IUPAC Name6-[(4-bromophenyl)methyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline
SMILESBrc1ccc(CN2CCc3cc4c(cc3C2)OCO4)cc1
InChIInChI=1S/C17H16BrNO2/c18-15-3-1-12(2-4-15)9-19-6-5-13-7-16-17(21-11-20-16)8-14(13)10-19/h1-4,7-8H,5-6,9-11H2
InChIKeyMLEHJUFEEXTBLZ-UHFFFAOYSA-N
XLogP3.74
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.22
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 6-[(4-bromophenyl)methyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline 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 6-[(4-bromophenyl)methyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline?
The IUPAC name of 6-[(4-bromophenyl)methyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline (CID 73212264) is 6-[(4-bromophenyl)methyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline.
What is the SMILES notation for 6-[(4-bromophenyl)methyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline?
The canonical SMILES for 6-[(4-bromophenyl)methyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline is Brc1ccc(CN2CCc3cc4c(cc3C2)OCO4)cc1.
What is the InChIKey of 6-[(4-bromophenyl)methyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline?
The InChIKey is MLEHJUFEEXTBLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO2/c18-15-3-1-12(2-4-15)9-19-6-5-13-7-16-17(21-11-20-16)8-14(13)10-19/h1-4,7-8H,5-6,9-11H2.
What are the key properties of 6-[(4-bromophenyl)methyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline?
6-[(4-bromophenyl)methyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline has a molecular weight of 346.22 g/mol, XLogP of 3.74, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-bromophenyl)methyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline is sourced from PubChem (CID 73212264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).