5-[2-(4-fluorophenyl)ethenyl]-8-propyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline;hydrochloride

C21H21ClFNO2 — CID 158516955

IUPAC5-[2-(4-fluorophenyl)ethenyl]-8-propyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline;hydrochloride
SMILESCCCC1CN=C(C=Cc2ccc(F)cc2)c2cc3c(cc21)OCO3.Cl
InChIInChI=1S/C21H20FNO2.ClH/c1-2-3-15-12-23-19(9-6-14-4-7-16(22)8-5-14)18-11-21-20(10-17(15)18)24-13-25-21;/h4-11,15H,2-3,12-13H2,1H3;1H
InChIKeyHLSYMFUBURMTEQ-UHFFFAOYSA-N
MW373.86 g/mol
LogP5.38
Rot. Bonds4

About 5-[2-(4-fluorophenyl)ethenyl]-8-propyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline;hydrochloride

5-[2-(4-fluorophenyl)ethenyl]-8-propyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline;hydrochloride (PubChem CID 158516955) has the molecular formula C21H21ClFNO2 and a molecular weight of 373.86 g/mol. Its IUPAC name is 5-[2-(4-fluorophenyl)ethenyl]-8-propyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline;hydrochloride.

Molecular Properties

Compound Name5-[2-(4-fluorophenyl)ethenyl]-8-propyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline;hydrochloride
PubChem CID158516955
Molecular FormulaC21H21ClFNO2
Molecular Weight373.86 g/mol
Exact Mass373.12
IUPAC Name5-[2-(4-fluorophenyl)ethenyl]-8-propyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline;hydrochloride
SMILESCCCC1CN=C(C=Cc2ccc(F)cc2)c2cc3c(cc21)OCO3.Cl
InChIInChI=1S/C21H20FNO2.ClH/c1-2-3-15-12-23-19(9-6-14-4-7-16(22)8-5-14)18-11-21-20(10-17(15)18)24-13-25-21;/h4-11,15H,2-3,12-13H2,1H3;1H
InChIKeyHLSYMFUBURMTEQ-UHFFFAOYSA-N
XLogP5.38
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.86
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 5-[2-(4-fluorophenyl)ethenyl]-8-propyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline;hydrochloride with MolForge

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Related Compounds

5-[2-(4-fluorophenyl)ethenyl]-8-hexyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline
CID 91590643
8-hexyl-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline
CID 70124322
5-[2-(4-fluorophenyl)ethenyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline;hydrochloride
CID 159763454
N-[4-[(E)-2-(7-acetyl-9-ethyl-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)ethenyl]phenyl]acetamide
CID 18780503
5-[(E)-4-(4-fluorophenyl)but-3-en-2-yl]-1,3-benzodioxole
CID 141413659
5-[(E)-2-[7-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-9,9-dipropylfluoren-2-yl]ethenyl]-1,3-benzodioxole
CID 58596356
N-[2-(4-fluorophenyl)ethyl]-1,3-benzodioxol-5-amine;hydrochloride
CID 122129534
6-ethyl-5-[2-[4-(trifluoromethyl)phenyl]ethenyl]-5H-[1,3]dioxolo[4,5-g]isoquinoline
CID 70111228
N-methyl-6-propyl-6,7-dihydrofuro[2,3-f][1,3]benzodioxol-7-amine
CID 83050298
5-fluoro-3-propyl-2,3-dihydro-1H-indole
CID 70323615
5-[(E)-2-[7-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-9-methyl-9-propylfluoren-2-yl]ethenyl]-1,3-benzodioxole
CID 59815185
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-fluorophenyl)ethanamine;hydrochloride
CID 45074881

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-fluorophenyl)ethenyl]-8-propyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline;hydrochloride?
The IUPAC name of 5-[2-(4-fluorophenyl)ethenyl]-8-propyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline;hydrochloride (CID 158516955) is 5-[2-(4-fluorophenyl)ethenyl]-8-propyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline;hydrochloride.
What is the SMILES notation for 5-[2-(4-fluorophenyl)ethenyl]-8-propyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline;hydrochloride?
The canonical SMILES for 5-[2-(4-fluorophenyl)ethenyl]-8-propyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline;hydrochloride is CCCC1CN=C(C=Cc2ccc(F)cc2)c2cc3c(cc21)OCO3.Cl.
What is the InChIKey of 5-[2-(4-fluorophenyl)ethenyl]-8-propyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline;hydrochloride?
The InChIKey is HLSYMFUBURMTEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FNO2.ClH/c1-2-3-15-12-23-19(9-6-14-4-7-16(22)8-5-14)18-11-21-20(10-17(15)18)24-13-25-21;/h4-11,15H,2-3,12-13H2,1H3;1H.
What are the key properties of 5-[2-(4-fluorophenyl)ethenyl]-8-propyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline;hydrochloride?
5-[2-(4-fluorophenyl)ethenyl]-8-propyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline;hydrochloride has a molecular weight of 373.86 g/mol, XLogP of 5.38, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-fluorophenyl)ethenyl]-8-propyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline;hydrochloride is sourced from PubChem (CID 158516955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).