N-[(4-fluorophenyl)methyl]-2-[4-(4-methylpiperidin-1-yl)sulfonyl-1-oxoisoquinolin-2-yl]acetamide

C24H26FN3O4S — CID 156601386

IUPACN-[(4-fluorophenyl)methyl]-2-[4-(4-methylpiperidin-1-yl)sulfonyl-1-oxoisoquinolin-2-yl]acetamide
SMILESCC1CCN(S(=O)(=O)c2cn(CC(=O)NCc3ccc(F)cc3)c(=O)c3ccccc23)CC1
InChIInChI=1S/C24H26FN3O4S/c1-17-10-12-28(13-11-17)33(31,32)22-15-27(24(30)21-5-3-2-4-20(21)22)16-23(29)26-14-18-6-8-19(25)9-7-18/h2-9,15,17H,10-14,16H2,1H3,(H,26,29)
InChIKeyAZJRLNVJEMACCW-UHFFFAOYSA-N
MW471.55 g/mol
LogP2.88
Rot. Bonds6

About N-[(4-fluorophenyl)methyl]-2-[4-(4-methylpiperidin-1-yl)sulfonyl-1-oxoisoquinolin-2-yl]acetamide

N-[(4-fluorophenyl)methyl]-2-[4-(4-methylpiperidin-1-yl)sulfonyl-1-oxoisoquinolin-2-yl]acetamide (PubChem CID 156601386) has the molecular formula C24H26FN3O4S and a molecular weight of 471.55 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-2-[4-(4-methylpiperidin-1-yl)sulfonyl-1-oxoisoquinolin-2-yl]acetamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-2-[4-(4-methylpiperidin-1-yl)sulfonyl-1-oxoisoquinolin-2-yl]acetamide
PubChem CID156601386
Molecular FormulaC24H26FN3O4S
Molecular Weight471.55 g/mol
Exact Mass471.16
IUPAC NameN-[(4-fluorophenyl)methyl]-2-[4-(4-methylpiperidin-1-yl)sulfonyl-1-oxoisoquinolin-2-yl]acetamide
SMILESCC1CCN(S(=O)(=O)c2cn(CC(=O)NCc3ccc(F)cc3)c(=O)c3ccccc23)CC1
InChIInChI=1S/C24H26FN3O4S/c1-17-10-12-28(13-11-17)33(31,32)22-15-27(24(30)21-5-3-2-4-20(21)22)16-23(29)26-14-18-6-8-19(25)9-7-18/h2-9,15,17H,10-14,16H2,1H3,(H,26,29)
InChIKeyAZJRLNVJEMACCW-UHFFFAOYSA-N
XLogP2.88
TPSA88.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.55
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-2-[4-(4-methylpiperidin-1-yl)sulfonyl-1-oxoisoquinolin-2-yl]acetamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-2-[4-(4-methylpiperidin-1-yl)sulfonyl-1-oxoisoquinolin-2-yl]acetamide (CID 156601386) is N-[(4-fluorophenyl)methyl]-2-[4-(4-methylpiperidin-1-yl)sulfonyl-1-oxoisoquinolin-2-yl]acetamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-2-[4-(4-methylpiperidin-1-yl)sulfonyl-1-oxoisoquinolin-2-yl]acetamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-2-[4-(4-methylpiperidin-1-yl)sulfonyl-1-oxoisoquinolin-2-yl]acetamide is CC1CCN(S(=O)(=O)c2cn(CC(=O)NCc3ccc(F)cc3)c(=O)c3ccccc23)CC1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-2-[4-(4-methylpiperidin-1-yl)sulfonyl-1-oxoisoquinolin-2-yl]acetamide?
The InChIKey is AZJRLNVJEMACCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN3O4S/c1-17-10-12-28(13-11-17)33(31,32)22-15-27(24(30)21-5-3-2-4-20(21)22)16-23(29)26-14-18-6-8-19(25)9-7-18/h2-9,15,17H,10-14,16H2,1H3,(H,26,29).
What are the key properties of N-[(4-fluorophenyl)methyl]-2-[4-(4-methylpiperidin-1-yl)sulfonyl-1-oxoisoquinolin-2-yl]acetamide?
N-[(4-fluorophenyl)methyl]-2-[4-(4-methylpiperidin-1-yl)sulfonyl-1-oxoisoquinolin-2-yl]acetamide has a molecular weight of 471.55 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-2-[4-(4-methylpiperidin-1-yl)sulfonyl-1-oxoisoquinolin-2-yl]acetamide is sourced from PubChem (CID 156601386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).