2-[(4-fluorophenyl)methyl]-5-[(4-methylphenyl)methoxy]-3,4-dihydroisoquinolin-1-one

C24H22FNO2 — CID 2152027

IUPAC2-[(4-fluorophenyl)methyl]-5-[(4-methylphenyl)methoxy]-3,4-dihydroisoquinolin-1-one
SMILESCc1ccc(COc2cccc3c2CCN(Cc2ccc(F)cc2)C3=O)cc1
InChIInChI=1S/C24H22FNO2/c1-17-5-7-19(8-6-17)16-28-23-4-2-3-22-21(23)13-14-26(24(22)27)15-18-9-11-20(25)12-10-18/h2-12H,13-16H2,1H3
InChIKeyMXILKGGJBABLTB-UHFFFAOYSA-N
MW375.44 g/mol
LogP4.91
Rot. Bonds5

About 2-[(4-fluorophenyl)methyl]-5-[(4-methylphenyl)methoxy]-3,4-dihydroisoquinolin-1-one

2-[(4-fluorophenyl)methyl]-5-[(4-methylphenyl)methoxy]-3,4-dihydroisoquinolin-1-one (PubChem CID 2152027) has the molecular formula C24H22FNO2 and a molecular weight of 375.44 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl]-5-[(4-methylphenyl)methoxy]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl]-5-[(4-methylphenyl)methoxy]-3,4-dihydroisoquinolin-1-one
PubChem CID2152027
Molecular FormulaC24H22FNO2
Molecular Weight375.44 g/mol
Exact Mass375.16
IUPAC Name2-[(4-fluorophenyl)methyl]-5-[(4-methylphenyl)methoxy]-3,4-dihydroisoquinolin-1-one
SMILESCc1ccc(COc2cccc3c2CCN(Cc2ccc(F)cc2)C3=O)cc1
InChIInChI=1S/C24H22FNO2/c1-17-5-7-19(8-6-17)16-28-23-4-2-3-22-21(23)13-14-26(24(22)27)15-18-9-11-20(25)12-10-18/h2-12H,13-16H2,1H3
InChIKeyMXILKGGJBABLTB-UHFFFAOYSA-N
XLogP4.91
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.44
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl]-5-[(4-methylphenyl)methoxy]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-[(4-fluorophenyl)methyl]-5-[(4-methylphenyl)methoxy]-3,4-dihydroisoquinolin-1-one (CID 2152027) is 2-[(4-fluorophenyl)methyl]-5-[(4-methylphenyl)methoxy]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl]-5-[(4-methylphenyl)methoxy]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-[(4-fluorophenyl)methyl]-5-[(4-methylphenyl)methoxy]-3,4-dihydroisoquinolin-1-one is Cc1ccc(COc2cccc3c2CCN(Cc2ccc(F)cc2)C3=O)cc1.
What is the InChIKey of 2-[(4-fluorophenyl)methyl]-5-[(4-methylphenyl)methoxy]-3,4-dihydroisoquinolin-1-one?
The InChIKey is MXILKGGJBABLTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FNO2/c1-17-5-7-19(8-6-17)16-28-23-4-2-3-22-21(23)13-14-26(24(22)27)15-18-9-11-20(25)12-10-18/h2-12H,13-16H2,1H3.
What are the key properties of 2-[(4-fluorophenyl)methyl]-5-[(4-methylphenyl)methoxy]-3,4-dihydroisoquinolin-1-one?
2-[(4-fluorophenyl)methyl]-5-[(4-methylphenyl)methoxy]-3,4-dihydroisoquinolin-1-one has a molecular weight of 375.44 g/mol, XLogP of 4.91, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl]-5-[(4-methylphenyl)methoxy]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 2152027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).