2-(1-benzofuran-6-ylmethyl)-5-chloro-3,4-dihydro-1H-isoquinoline

C18H16ClNO — CID 142556368

IUPAC2-(1-benzofuran-6-ylmethyl)-5-chloro-3,4-dihydro-1H-isoquinoline
SMILESClc1cccc2c1CCN(Cc1ccc3ccoc3c1)C2
InChIInChI=1S/C18H16ClNO/c19-17-3-1-2-15-12-20(8-6-16(15)17)11-13-4-5-14-7-9-21-18(14)10-13/h1-5,7,9-10H,6,8,11-12H2
InChIKeyMHWKAZDPTGRZSN-UHFFFAOYSA-N
MW297.79 g/mol
LogP4.64
Rot. Bonds2

About 2-(1-benzofuran-6-ylmethyl)-5-chloro-3,4-dihydro-1H-isoquinoline

2-(1-benzofuran-6-ylmethyl)-5-chloro-3,4-dihydro-1H-isoquinoline (PubChem CID 142556368) has the molecular formula C18H16ClNO and a molecular weight of 297.79 g/mol. Its IUPAC name is 2-(1-benzofuran-6-ylmethyl)-5-chloro-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-(1-benzofuran-6-ylmethyl)-5-chloro-3,4-dihydro-1H-isoquinoline
PubChem CID142556368
Molecular FormulaC18H16ClNO
Molecular Weight297.79 g/mol
Exact Mass297.09
IUPAC Name2-(1-benzofuran-6-ylmethyl)-5-chloro-3,4-dihydro-1H-isoquinoline
SMILESClc1cccc2c1CCN(Cc1ccc3ccoc3c1)C2
InChIInChI=1S/C18H16ClNO/c19-17-3-1-2-15-12-20(8-6-16(15)17)11-13-4-5-14-7-9-21-18(14)10-13/h1-5,7,9-10H,6,8,11-12H2
InChIKeyMHWKAZDPTGRZSN-UHFFFAOYSA-N
XLogP4.64
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.79
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]furan-2-carboxylic acid
CID 146134927
2-benzyl-5,7-dichloro-3,4-dihydro-1H-isoquinoline
CID 90487760
5-[(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,3-thiazol-2-amine
CID 120900283
2-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-N,N-dimethylethanamine
CID 110456896
2-chloro-4-(1,2,4,5-tetrahydro-3-benzazepin-3-ylmethyl)phenol
CID 82980522
5-(1-benzofuran-6-ylmethyl)-1-(2-hydroxyethyl)-N-(1-phenylethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide
CID 118933243
7-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]chromen-2-one
CID 15431691
2-[(3-chloro-4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine
CID 106817889
[4-[(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methanamine
CID 145042907
2-[(3-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine
CID 61017935
1-(1-benzofuran-5-ylmethyl)-4-[(3-fluorophenyl)methyl]piperazine
CID 56909995
[3-[(2S)-2-[[2-[(1-benzofuran-6-carbonylamino)methyl]-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-2-carboxyethyl]phenyl]-oxosulfanium
CID 143797599

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzofuran-6-ylmethyl)-5-chloro-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-(1-benzofuran-6-ylmethyl)-5-chloro-3,4-dihydro-1H-isoquinoline (CID 142556368) is 2-(1-benzofuran-6-ylmethyl)-5-chloro-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-(1-benzofuran-6-ylmethyl)-5-chloro-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-(1-benzofuran-6-ylmethyl)-5-chloro-3,4-dihydro-1H-isoquinoline is Clc1cccc2c1CCN(Cc1ccc3ccoc3c1)C2.
What is the InChIKey of 2-(1-benzofuran-6-ylmethyl)-5-chloro-3,4-dihydro-1H-isoquinoline?
The InChIKey is MHWKAZDPTGRZSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO/c19-17-3-1-2-15-12-20(8-6-16(15)17)11-13-4-5-14-7-9-21-18(14)10-13/h1-5,7,9-10H,6,8,11-12H2.
What are the key properties of 2-(1-benzofuran-6-ylmethyl)-5-chloro-3,4-dihydro-1H-isoquinoline?
2-(1-benzofuran-6-ylmethyl)-5-chloro-3,4-dihydro-1H-isoquinoline has a molecular weight of 297.79 g/mol, XLogP of 4.64, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzofuran-6-ylmethyl)-5-chloro-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 142556368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).