3,4-dihydro-1H-isoquinolin-2-yl-(1-methyl-[1]benzofuro[3,2-b]pyrrol-2-yl)methanone

C21H18N2O2 — CID 3236996

IUPAC3,4-dihydro-1H-isoquinolin-2-yl-(1-methyl-[1]benzofuro[3,2-b]pyrrol-2-yl)methanone
SMILESCn1c(C(=O)N2CCc3ccccc3C2)cc2oc3ccccc3c21
InChIInChI=1S/C21H18N2O2/c1-22-17(12-19-20(22)16-8-4-5-9-18(16)25-19)21(24)23-11-10-14-6-2-3-7-15(14)13-23/h2-9,12H,10-11,13H2,1H3
InChIKeyLUAKKOFCERIFEM-UHFFFAOYSA-N
MW330.39 g/mol
LogP4.12
Rot. Bonds1

About 3,4-dihydro-1H-isoquinolin-2-yl-(1-methyl-[1]benzofuro[3,2-b]pyrrol-2-yl)methanone

3,4-dihydro-1H-isoquinolin-2-yl-(1-methyl-[1]benzofuro[3,2-b]pyrrol-2-yl)methanone (PubChem CID 3236996) has the molecular formula C21H18N2O2 and a molecular weight of 330.39 g/mol. Its IUPAC name is 3,4-dihydro-1H-isoquinolin-2-yl-(1-methyl-[1]benzofuro[3,2-b]pyrrol-2-yl)methanone.

Molecular Properties

Compound Name3,4-dihydro-1H-isoquinolin-2-yl-(1-methyl-[1]benzofuro[3,2-b]pyrrol-2-yl)methanone
PubChem CID3236996
Molecular FormulaC21H18N2O2
Molecular Weight330.39 g/mol
Exact Mass330.14
IUPAC Name3,4-dihydro-1H-isoquinolin-2-yl-(1-methyl-[1]benzofuro[3,2-b]pyrrol-2-yl)methanone
SMILESCn1c(C(=O)N2CCc3ccccc3C2)cc2oc3ccccc3c21
InChIInChI=1S/C21H18N2O2/c1-22-17(12-19-20(22)16-8-4-5-9-18(16)25-19)21(24)23-11-10-14-6-2-3-7-15(14)13-23/h2-9,12H,10-11,13H2,1H3
InChIKeyLUAKKOFCERIFEM-UHFFFAOYSA-N
XLogP4.12
TPSA38.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3,4-dihydro-1H-isoquinolin-2-yl-(1-methyl-[1]benzofuro[3,2-b]pyrrol-2-yl)methanone 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 3,4-dihydro-1H-isoquinolin-2-yl-(1-methyl-[1]benzofuro[3,2-b]pyrrol-2-yl)methanone?
The IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-(1-methyl-[1]benzofuro[3,2-b]pyrrol-2-yl)methanone (CID 3236996) is 3,4-dihydro-1H-isoquinolin-2-yl-(1-methyl-[1]benzofuro[3,2-b]pyrrol-2-yl)methanone.
What is the SMILES notation for 3,4-dihydro-1H-isoquinolin-2-yl-(1-methyl-[1]benzofuro[3,2-b]pyrrol-2-yl)methanone?
The canonical SMILES for 3,4-dihydro-1H-isoquinolin-2-yl-(1-methyl-[1]benzofuro[3,2-b]pyrrol-2-yl)methanone is Cn1c(C(=O)N2CCc3ccccc3C2)cc2oc3ccccc3c21.
What is the InChIKey of 3,4-dihydro-1H-isoquinolin-2-yl-(1-methyl-[1]benzofuro[3,2-b]pyrrol-2-yl)methanone?
The InChIKey is LUAKKOFCERIFEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O2/c1-22-17(12-19-20(22)16-8-4-5-9-18(16)25-19)21(24)23-11-10-14-6-2-3-7-15(14)13-23/h2-9,12H,10-11,13H2,1H3.
What are the key properties of 3,4-dihydro-1H-isoquinolin-2-yl-(1-methyl-[1]benzofuro[3,2-b]pyrrol-2-yl)methanone?
3,4-dihydro-1H-isoquinolin-2-yl-(1-methyl-[1]benzofuro[3,2-b]pyrrol-2-yl)methanone has a molecular weight of 330.39 g/mol, XLogP of 4.12, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-isoquinolin-2-yl-(1-methyl-[1]benzofuro[3,2-b]pyrrol-2-yl)methanone is sourced from PubChem (CID 3236996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).