N-[4-[(4-fluorophenyl)methyl]-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]prop-2-enamide

C26H21FN2O2 — CID 159974677

IUPACN-[4-[(4-fluorophenyl)methyl]-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(Cc2ccc(F)cc2)c(-c2cn(C)c(=O)c3ccccc23)c1
InChIInChI=1S/C26H21FN2O2/c1-3-25(30)28-20-13-10-18(14-17-8-11-19(27)12-9-17)23(15-20)24-16-29(2)26(31)22-7-5-4-6-21(22)24/h3-13,15-16H,1,14H2,2H3,(H,28,30)
InChIKeyOEZNSCPWQFENQY-UHFFFAOYSA-N
MW412.46 g/mol
LogP5.06
Rot. Bonds5

About N-[4-[(4-fluorophenyl)methyl]-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]prop-2-enamide

N-[4-[(4-fluorophenyl)methyl]-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]prop-2-enamide (PubChem CID 159974677) has the molecular formula C26H21FN2O2 and a molecular weight of 412.46 g/mol. Its IUPAC name is N-[4-[(4-fluorophenyl)methyl]-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[(4-fluorophenyl)methyl]-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]prop-2-enamide
PubChem CID159974677
Molecular FormulaC26H21FN2O2
Molecular Weight412.46 g/mol
Exact Mass412.16
IUPAC NameN-[4-[(4-fluorophenyl)methyl]-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(Cc2ccc(F)cc2)c(-c2cn(C)c(=O)c3ccccc23)c1
InChIInChI=1S/C26H21FN2O2/c1-3-25(30)28-20-13-10-18(14-17-8-11-19(27)12-9-17)23(15-20)24-16-29(2)26(31)22-7-5-4-6-21(22)24/h3-13,15-16H,1,14H2,2H3,(H,28,30)
InChIKeyOEZNSCPWQFENQY-UHFFFAOYSA-N
XLogP5.06
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.46
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-fluorophenyl)methyl]-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]prop-2-enamide?
The IUPAC name of N-[4-[(4-fluorophenyl)methyl]-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]prop-2-enamide (CID 159974677) is N-[4-[(4-fluorophenyl)methyl]-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]prop-2-enamide.
What is the SMILES notation for N-[4-[(4-fluorophenyl)methyl]-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]prop-2-enamide?
The canonical SMILES for N-[4-[(4-fluorophenyl)methyl]-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(Cc2ccc(F)cc2)c(-c2cn(C)c(=O)c3ccccc23)c1.
What is the InChIKey of N-[4-[(4-fluorophenyl)methyl]-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]prop-2-enamide?
The InChIKey is OEZNSCPWQFENQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN2O2/c1-3-25(30)28-20-13-10-18(14-17-8-11-19(27)12-9-17)23(15-20)24-16-29(2)26(31)22-7-5-4-6-21(22)24/h3-13,15-16H,1,14H2,2H3,(H,28,30).
What are the key properties of N-[4-[(4-fluorophenyl)methyl]-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]prop-2-enamide?
N-[4-[(4-fluorophenyl)methyl]-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]prop-2-enamide has a molecular weight of 412.46 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-fluorophenyl)methyl]-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 159974677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).