N-[2-(2-acetamidoethyl)-1-oxoisoquinolin-5-yl]-2-(4-chloro-3-fluorophenyl)acetamide

C21H19ClFN3O3 — CID 24760964

IUPACN-[2-(2-acetamidoethyl)-1-oxoisoquinolin-5-yl]-2-(4-chloro-3-fluorophenyl)acetamide
SMILESCC(=O)NCCn1ccc2c(NC(=O)Cc3ccc(Cl)c(F)c3)cccc2c1=O
InChIInChI=1S/C21H19ClFN3O3/c1-13(27)24-8-10-26-9-7-15-16(21(26)29)3-2-4-19(15)25-20(28)12-14-5-6-17(22)18(23)11-14/h2-7,9,11H,8,10,12H2,1H3,(H,24,27)(H,25,28)
InChIKeyTYKVCVZSBHHNFB-UHFFFAOYSA-N
MW415.85 g/mol
LogP3.11
Rot. Bonds6

About N-[2-(2-acetamidoethyl)-1-oxoisoquinolin-5-yl]-2-(4-chloro-3-fluorophenyl)acetamide

N-[2-(2-acetamidoethyl)-1-oxoisoquinolin-5-yl]-2-(4-chloro-3-fluorophenyl)acetamide (PubChem CID 24760964) has the molecular formula C21H19ClFN3O3 and a molecular weight of 415.85 g/mol. Its IUPAC name is N-[2-(2-acetamidoethyl)-1-oxoisoquinolin-5-yl]-2-(4-chloro-3-fluorophenyl)acetamide.

Molecular Properties

Compound NameN-[2-(2-acetamidoethyl)-1-oxoisoquinolin-5-yl]-2-(4-chloro-3-fluorophenyl)acetamide
PubChem CID24760964
Molecular FormulaC21H19ClFN3O3
Molecular Weight415.85 g/mol
Exact Mass415.11
IUPAC NameN-[2-(2-acetamidoethyl)-1-oxoisoquinolin-5-yl]-2-(4-chloro-3-fluorophenyl)acetamide
SMILESCC(=O)NCCn1ccc2c(NC(=O)Cc3ccc(Cl)c(F)c3)cccc2c1=O
InChIInChI=1S/C21H19ClFN3O3/c1-13(27)24-8-10-26-9-7-15-16(21(26)29)3-2-4-19(15)25-20(28)12-14-5-6-17(22)18(23)11-14/h2-7,9,11H,8,10,12H2,1H3,(H,24,27)(H,25,28)
InChIKeyTYKVCVZSBHHNFB-UHFFFAOYSA-N
XLogP3.11
TPSA80.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.85
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(7-chloro-1-oxo-1,2-dihydroisoquinolin-6-yl)-2-(cyclopropylamino)-2-phenylacetamide
CID 24863112
Cis-4-Amino-N-(7-Chloro-1-Oxo-1,2-Dihydroisoquinolin-6-Yl)cyclohexanecarboxamide
CID 49786965
5-Amino-3-(4-Chlorophenyl)isoquinolin-1(2h)-One
CID 71769288
4-Chloro-N-[5-(2-fluoro-phenyl)-1-methyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-2-ylmethyl]-benzamide
CID 20190197
(R)-N-(2-(1-Aminopropan-2-yl)-6-methyl-1-oxo-1,2-dihydroisoquinolin-5-yl)-2-(3-fluoro-4-(trifluoromethyl)phenyl)acetamide
CID 25014313
N-[[2-(diethylaminomethyl)phenyl]methyl]-3-[(4-fluorobenzoyl)amino]benzamide
CID 39994248
5-amino-7-fluoro-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2H-isoquinolin-1-one
CID 126483589
4-[4-[3-(5-amino-7-fluoro-1-oxo-2H-isoquinolin-3-yl)propyl]piperazin-1-yl]-N-methylbenzamide
CID 126483601
3-[(4-chlorobenzoyl)amino]-N-[[2-(diethylaminomethyl)phenyl]methyl]benzamide
CID 155664124
N-(2-(4-(4-chlorophenyl)piperazin-1-yl)ethyl)-4-fluorobenzamide
CID 42266988
2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]acetamide
CID 24760653
Methanone, (4-chlorophenyl)[4-(4-fluorophenyl)-1-piperazinyl]-
CID 720118

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-acetamidoethyl)-1-oxoisoquinolin-5-yl]-2-(4-chloro-3-fluorophenyl)acetamide?
The IUPAC name of N-[2-(2-acetamidoethyl)-1-oxoisoquinolin-5-yl]-2-(4-chloro-3-fluorophenyl)acetamide (CID 24760964) is N-[2-(2-acetamidoethyl)-1-oxoisoquinolin-5-yl]-2-(4-chloro-3-fluorophenyl)acetamide.
What is the SMILES notation for N-[2-(2-acetamidoethyl)-1-oxoisoquinolin-5-yl]-2-(4-chloro-3-fluorophenyl)acetamide?
The canonical SMILES for N-[2-(2-acetamidoethyl)-1-oxoisoquinolin-5-yl]-2-(4-chloro-3-fluorophenyl)acetamide is CC(=O)NCCn1ccc2c(NC(=O)Cc3ccc(Cl)c(F)c3)cccc2c1=O.
What is the InChIKey of N-[2-(2-acetamidoethyl)-1-oxoisoquinolin-5-yl]-2-(4-chloro-3-fluorophenyl)acetamide?
The InChIKey is TYKVCVZSBHHNFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN3O3/c1-13(27)24-8-10-26-9-7-15-16(21(26)29)3-2-4-19(15)25-20(28)12-14-5-6-17(22)18(23)11-14/h2-7,9,11H,8,10,12H2,1H3,(H,24,27)(H,25,28).
What are the key properties of N-[2-(2-acetamidoethyl)-1-oxoisoquinolin-5-yl]-2-(4-chloro-3-fluorophenyl)acetamide?
N-[2-(2-acetamidoethyl)-1-oxoisoquinolin-5-yl]-2-(4-chloro-3-fluorophenyl)acetamide has a molecular weight of 415.85 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-acetamidoethyl)-1-oxoisoquinolin-5-yl]-2-(4-chloro-3-fluorophenyl)acetamide is sourced from PubChem (CID 24760964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).