N-[3-(N-carbamoyl-2,6-difluoroanilino)-1-(4-fluorophenyl)isoquinolin-6-yl]acetamide

C24H17F3N4O2 — CID 20579039

IUPACN-[3-(N-carbamoyl-2,6-difluoroanilino)-1-(4-fluorophenyl)isoquinolin-6-yl]acetamide
SMILESCC(=O)Nc1ccc2c(-c3ccc(F)cc3)nc(N(C(N)=O)c3c(F)cccc3F)cc2c1
InChIInChI=1S/C24H17F3N4O2/c1-13(32)29-17-9-10-18-15(11-17)12-21(30-22(18)14-5-7-16(25)8-6-14)31(24(28)33)23-19(26)3-2-4-20(23)27/h2-12H,1H3,(H2,28,33)(H,29,32)
InChIKeyZKXDEOAXPGITSH-UHFFFAOYSA-N
MW450.42 g/mol
LogP5.49
Rot. Bonds4

About N-[3-(N-carbamoyl-2,6-difluoroanilino)-1-(4-fluorophenyl)isoquinolin-6-yl]acetamide

N-[3-(N-carbamoyl-2,6-difluoroanilino)-1-(4-fluorophenyl)isoquinolin-6-yl]acetamide (PubChem CID 20579039) has the molecular formula C24H17F3N4O2 and a molecular weight of 450.42 g/mol. Its IUPAC name is N-[3-(N-carbamoyl-2,6-difluoroanilino)-1-(4-fluorophenyl)isoquinolin-6-yl]acetamide.

Molecular Properties

Compound NameN-[3-(N-carbamoyl-2,6-difluoroanilino)-1-(4-fluorophenyl)isoquinolin-6-yl]acetamide
PubChem CID20579039
Molecular FormulaC24H17F3N4O2
Molecular Weight450.42 g/mol
Exact Mass450.13
IUPAC NameN-[3-(N-carbamoyl-2,6-difluoroanilino)-1-(4-fluorophenyl)isoquinolin-6-yl]acetamide
SMILESCC(=O)Nc1ccc2c(-c3ccc(F)cc3)nc(N(C(N)=O)c3c(F)cccc3F)cc2c1
InChIInChI=1S/C24H17F3N4O2/c1-13(32)29-17-9-10-18-15(11-17)12-21(30-22(18)14-5-7-16(25)8-6-14)31(24(28)33)23-19(26)3-2-4-20(23)27/h2-12H,1H3,(H2,28,33)(H,29,32)
InChIKeyZKXDEOAXPGITSH-UHFFFAOYSA-N
XLogP5.49
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.42
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[3-(N-carbamoyl-2,6-difluoroanilino)-1-(4-fluorophenyl)isoquinolin-6-yl]acetamide?
The IUPAC name of N-[3-(N-carbamoyl-2,6-difluoroanilino)-1-(4-fluorophenyl)isoquinolin-6-yl]acetamide (CID 20579039) is N-[3-(N-carbamoyl-2,6-difluoroanilino)-1-(4-fluorophenyl)isoquinolin-6-yl]acetamide.
What is the SMILES notation for N-[3-(N-carbamoyl-2,6-difluoroanilino)-1-(4-fluorophenyl)isoquinolin-6-yl]acetamide?
The canonical SMILES for N-[3-(N-carbamoyl-2,6-difluoroanilino)-1-(4-fluorophenyl)isoquinolin-6-yl]acetamide is CC(=O)Nc1ccc2c(-c3ccc(F)cc3)nc(N(C(N)=O)c3c(F)cccc3F)cc2c1.
What is the InChIKey of N-[3-(N-carbamoyl-2,6-difluoroanilino)-1-(4-fluorophenyl)isoquinolin-6-yl]acetamide?
The InChIKey is ZKXDEOAXPGITSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F3N4O2/c1-13(32)29-17-9-10-18-15(11-17)12-21(30-22(18)14-5-7-16(25)8-6-14)31(24(28)33)23-19(26)3-2-4-20(23)27/h2-12H,1H3,(H2,28,33)(H,29,32).
What are the key properties of N-[3-(N-carbamoyl-2,6-difluoroanilino)-1-(4-fluorophenyl)isoquinolin-6-yl]acetamide?
N-[3-(N-carbamoyl-2,6-difluoroanilino)-1-(4-fluorophenyl)isoquinolin-6-yl]acetamide has a molecular weight of 450.42 g/mol, XLogP of 5.49, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(N-carbamoyl-2,6-difluoroanilino)-1-(4-fluorophenyl)isoquinolin-6-yl]acetamide is sourced from PubChem (CID 20579039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).