8-[(3-methyl-2H-1-benzofuran-3-yl)methyl]-7-phenyl-[1,3]dioxolo[4,5-g]isoquinoline

C26H21NO3 — CID 132570860

IUPAC8-[(3-methyl-2H-1-benzofuran-3-yl)methyl]-7-phenyl-[1,3]dioxolo[4,5-g]isoquinoline
SMILESCC1(Cc2c(-c3ccccc3)ncc3cc4c(cc23)OCO4)COc2ccccc21
InChIInChI=1S/C26H21NO3/c1-26(15-28-22-10-6-5-9-21(22)26)13-20-19-12-24-23(29-16-30-24)11-18(19)14-27-25(20)17-7-3-2-4-8-17/h2-12,14H,13,15-16H2,1H3
InChIKeyXOTGYHLINXOISK-UHFFFAOYSA-N
MW395.46 g/mol
LogP5.52
Rot. Bonds3

About 8-[(3-methyl-2H-1-benzofuran-3-yl)methyl]-7-phenyl-[1,3]dioxolo[4,5-g]isoquinoline

8-[(3-methyl-2H-1-benzofuran-3-yl)methyl]-7-phenyl-[1,3]dioxolo[4,5-g]isoquinoline (PubChem CID 132570860) has the molecular formula C26H21NO3 and a molecular weight of 395.46 g/mol. Its IUPAC name is 8-[(3-methyl-2H-1-benzofuran-3-yl)methyl]-7-phenyl-[1,3]dioxolo[4,5-g]isoquinoline.

Molecular Properties

Compound Name8-[(3-methyl-2H-1-benzofuran-3-yl)methyl]-7-phenyl-[1,3]dioxolo[4,5-g]isoquinoline
PubChem CID132570860
Molecular FormulaC26H21NO3
Molecular Weight395.46 g/mol
Exact Mass395.15
IUPAC Name8-[(3-methyl-2H-1-benzofuran-3-yl)methyl]-7-phenyl-[1,3]dioxolo[4,5-g]isoquinoline
SMILESCC1(Cc2c(-c3ccccc3)ncc3cc4c(cc23)OCO4)COc2ccccc21
InChIInChI=1S/C26H21NO3/c1-26(15-28-22-10-6-5-9-21(22)26)13-20-19-12-24-23(29-16-30-24)11-18(19)14-27-25(20)17-7-3-2-4-8-17/h2-12,14H,13,15-16H2,1H3
InChIKeyXOTGYHLINXOISK-UHFFFAOYSA-N
XLogP5.52
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.46
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 8-[(3-methyl-2H-1-benzofuran-3-yl)methyl]-7-phenyl-[1,3]dioxolo[4,5-g]isoquinoline with MolForge

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Related Compounds

3-methyl-3-[2-(3-methyl-2H-1-benzofuran-3-yl)ethyl]-2H-1-benzofuran
CID 132561835
4-[[(3S)-3-methyl-2H-1-benzofuran-3-yl]methyl]pyridine
CID 134967234
3-ethyl-3-methyl-2H-1-benzofuran
CID 145054107
(4-methoxyphenyl)-(7-phenyl-[1,3]dioxolo[4,5-g]isoquinolin-8-yl)methanone
CID 11003494
(3S)-3-[(4-methoxyphenyl)methyl]-3-methyl-2H-1-benzofuran
CID 122398318
5-[(3-methyl-2H-1-benzofuran-3-yl)methyl]-2-(2-methylpropyl)-1,3-thiazole
CID 102298320
3-methyl-3-prop-2-enyl-2H-1-benzofuran
CID 101045859
3,5-dimethyl-3-[2-(3-methyl-2H-1-benzofuran-3-yl)ethyl]-2H-1-benzofuran
CID 132561837
CID 175667853
CID 175667853
2-[3-(1,3-benzodioxol-5-yl)-6,7-dimethoxyisoquinolin-4-yl]ethanol
CID 11958359
3,5-diphenyl-12,14-dioxa-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2(6),4,7,9,11(15)-hexaene
CID 8721626
1,3-benzodioxole;1,1'-biphenyl
CID 161120601

Frequently Asked Questions

What is the IUPAC name of 8-[(3-methyl-2H-1-benzofuran-3-yl)methyl]-7-phenyl-[1,3]dioxolo[4,5-g]isoquinoline?
The IUPAC name of 8-[(3-methyl-2H-1-benzofuran-3-yl)methyl]-7-phenyl-[1,3]dioxolo[4,5-g]isoquinoline (CID 132570860) is 8-[(3-methyl-2H-1-benzofuran-3-yl)methyl]-7-phenyl-[1,3]dioxolo[4,5-g]isoquinoline.
What is the SMILES notation for 8-[(3-methyl-2H-1-benzofuran-3-yl)methyl]-7-phenyl-[1,3]dioxolo[4,5-g]isoquinoline?
The canonical SMILES for 8-[(3-methyl-2H-1-benzofuran-3-yl)methyl]-7-phenyl-[1,3]dioxolo[4,5-g]isoquinoline is CC1(Cc2c(-c3ccccc3)ncc3cc4c(cc23)OCO4)COc2ccccc21.
What is the InChIKey of 8-[(3-methyl-2H-1-benzofuran-3-yl)methyl]-7-phenyl-[1,3]dioxolo[4,5-g]isoquinoline?
The InChIKey is XOTGYHLINXOISK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21NO3/c1-26(15-28-22-10-6-5-9-21(22)26)13-20-19-12-24-23(29-16-30-24)11-18(19)14-27-25(20)17-7-3-2-4-8-17/h2-12,14H,13,15-16H2,1H3.
What are the key properties of 8-[(3-methyl-2H-1-benzofuran-3-yl)methyl]-7-phenyl-[1,3]dioxolo[4,5-g]isoquinoline?
8-[(3-methyl-2H-1-benzofuran-3-yl)methyl]-7-phenyl-[1,3]dioxolo[4,5-g]isoquinoline has a molecular weight of 395.46 g/mol, XLogP of 5.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3-methyl-2H-1-benzofuran-3-yl)methyl]-7-phenyl-[1,3]dioxolo[4,5-g]isoquinoline is sourced from PubChem (CID 132570860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).