4-acetyl-2-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)benzonitrile

C19H18N2O2 — CID 133456811

IUPAC4-acetyl-2-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)benzonitrile
SMILESCOc1ccc2c(c1)CN(c1cc(C(C)=O)ccc1C#N)CC2
InChIInChI=1S/C19H18N2O2/c1-13(22)15-3-4-16(11-20)19(10-15)21-8-7-14-5-6-18(23-2)9-17(14)12-21/h3-6,9-10H,7-8,12H2,1-2H3
InChIKeyFCVMEWJFYZALDE-UHFFFAOYSA-N
MW306.37 g/mol
LogP3.33
Rot. Bonds3

About 4-acetyl-2-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)benzonitrile

4-acetyl-2-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)benzonitrile (PubChem CID 133456811) has the molecular formula C19H18N2O2 and a molecular weight of 306.37 g/mol. Its IUPAC name is 4-acetyl-2-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)benzonitrile.

Molecular Properties

Compound Name4-acetyl-2-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)benzonitrile
PubChem CID133456811
Molecular FormulaC19H18N2O2
Molecular Weight306.37 g/mol
Exact Mass306.14
IUPAC Name4-acetyl-2-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)benzonitrile
SMILESCOc1ccc2c(c1)CN(c1cc(C(C)=O)ccc1C#N)CC2
InChIInChI=1S/C19H18N2O2/c1-13(22)15-3-4-16(11-20)19(10-15)21-8-7-14-5-6-18(23-2)9-17(14)12-21/h3-6,9-10H,7-8,12H2,1-2H3
InChIKeyFCVMEWJFYZALDE-UHFFFAOYSA-N
XLogP3.33
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)naphthalene-1-carbonitrile
CID 11507918
N-[2-(5-acetyl-2-cyanophenyl)-3,4-dihydro-1H-isoquinolin-5-yl]methanesulfonamide
CID 133456920
4-acetyl-2-[4-(5-methoxy-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]benzonitrile
CID 133456437
2-(2-fluoro-4-nitrophenyl)-7-methoxy-3,4-dihydro-1H-isoquinoline
CID 133273552
2-(5-amino-1,3-dihydroisoindol-2-yl)-4-methoxybenzonitrile
CID 81304180
1-[1-(3,5-dimethoxybenzoyl)-2,3-dihydroindol-5-yl]ethanone
CID 110737350
4-acetyl-2-[4-(2-methoxyethyl)piperazin-1-yl]benzonitrile
CID 133466286
2-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyridine-3-carbonitrile
CID 72911571
4-acetyl-2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]benzonitrile
CID 133456181
2-(4-fluoro-2-nitrophenyl)-7-methoxy-3,4-dihydro-1H-isoquinoline
CID 133273591
6-methoxy-2-(4-methoxy-2-methylphenyl)-3,4-dihydro-1H-isoquinoline
CID 69472084
1-[2-(5-acetyl-2-cyanophenyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(4-methylphenyl)urea
CID 133457931

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-2-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)benzonitrile?
The IUPAC name of 4-acetyl-2-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)benzonitrile (CID 133456811) is 4-acetyl-2-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)benzonitrile.
What is the SMILES notation for 4-acetyl-2-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)benzonitrile?
The canonical SMILES for 4-acetyl-2-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)benzonitrile is COc1ccc2c(c1)CN(c1cc(C(C)=O)ccc1C#N)CC2.
What is the InChIKey of 4-acetyl-2-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)benzonitrile?
The InChIKey is FCVMEWJFYZALDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O2/c1-13(22)15-3-4-16(11-20)19(10-15)21-8-7-14-5-6-18(23-2)9-17(14)12-21/h3-6,9-10H,7-8,12H2,1-2H3.
What are the key properties of 4-acetyl-2-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)benzonitrile?
4-acetyl-2-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)benzonitrile has a molecular weight of 306.37 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-2-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)benzonitrile is sourced from PubChem (CID 133456811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).