4-[5-amino-2-[(2,4-difluorophenyl)methyl]phenyl]-2-methylisoquinolin-1-one

C23H18F2N2O — CID 158491150

IUPAC4-[5-amino-2-[(2,4-difluorophenyl)methyl]phenyl]-2-methylisoquinolin-1-one
SMILESCn1cc(-c2cc(N)ccc2Cc2ccc(F)cc2F)c2ccccc2c1=O
InChIInChI=1S/C23H18F2N2O/c1-27-13-21(18-4-2-3-5-19(18)23(27)28)20-12-17(26)9-7-14(20)10-15-6-8-16(24)11-22(15)25/h2-9,11-13H,10,26H2,1H3
InChIKeyYLXGNYWWVIIFGH-UHFFFAOYSA-N
MW376.41 g/mol
LogP4.66
Rot. Bonds3

About 4-[5-amino-2-[(2,4-difluorophenyl)methyl]phenyl]-2-methylisoquinolin-1-one

4-[5-amino-2-[(2,4-difluorophenyl)methyl]phenyl]-2-methylisoquinolin-1-one (PubChem CID 158491150) has the molecular formula C23H18F2N2O and a molecular weight of 376.41 g/mol. Its IUPAC name is 4-[5-amino-2-[(2,4-difluorophenyl)methyl]phenyl]-2-methylisoquinolin-1-one.

Molecular Properties

Compound Name4-[5-amino-2-[(2,4-difluorophenyl)methyl]phenyl]-2-methylisoquinolin-1-one
PubChem CID158491150
Molecular FormulaC23H18F2N2O
Molecular Weight376.41 g/mol
Exact Mass376.14
IUPAC Name4-[5-amino-2-[(2,4-difluorophenyl)methyl]phenyl]-2-methylisoquinolin-1-one
SMILESCn1cc(-c2cc(N)ccc2Cc2ccc(F)cc2F)c2ccccc2c1=O
InChIInChI=1S/C23H18F2N2O/c1-27-13-21(18-4-2-3-5-19(18)23(27)28)20-12-17(26)9-7-14(20)10-15-6-8-16(24)11-22(15)25/h2-9,11-13H,10,26H2,1H3
InChIKeyYLXGNYWWVIIFGH-UHFFFAOYSA-N
XLogP4.66
TPSA48.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-amino-2-[(2,4-difluorophenyl)methyl]phenyl]-2-methylisoquinolin-1-one?
The IUPAC name of 4-[5-amino-2-[(2,4-difluorophenyl)methyl]phenyl]-2-methylisoquinolin-1-one (CID 158491150) is 4-[5-amino-2-[(2,4-difluorophenyl)methyl]phenyl]-2-methylisoquinolin-1-one.
What is the SMILES notation for 4-[5-amino-2-[(2,4-difluorophenyl)methyl]phenyl]-2-methylisoquinolin-1-one?
The canonical SMILES for 4-[5-amino-2-[(2,4-difluorophenyl)methyl]phenyl]-2-methylisoquinolin-1-one is Cn1cc(-c2cc(N)ccc2Cc2ccc(F)cc2F)c2ccccc2c1=O.
What is the InChIKey of 4-[5-amino-2-[(2,4-difluorophenyl)methyl]phenyl]-2-methylisoquinolin-1-one?
The InChIKey is YLXGNYWWVIIFGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F2N2O/c1-27-13-21(18-4-2-3-5-19(18)23(27)28)20-12-17(26)9-7-14(20)10-15-6-8-16(24)11-22(15)25/h2-9,11-13H,10,26H2,1H3.
What are the key properties of 4-[5-amino-2-[(2,4-difluorophenyl)methyl]phenyl]-2-methylisoquinolin-1-one?
4-[5-amino-2-[(2,4-difluorophenyl)methyl]phenyl]-2-methylisoquinolin-1-one has a molecular weight of 376.41 g/mol, XLogP of 4.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-amino-2-[(2,4-difluorophenyl)methyl]phenyl]-2-methylisoquinolin-1-one is sourced from PubChem (CID 158491150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).