2-[6-chloro-5-[[2-(4-chloro-2-fluorophenyl)acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide

C20H16Cl2FN3O3 — CID 66648932

IUPAC2-[6-chloro-5-[[2-(4-chloro-2-fluorophenyl)acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide
SMILESCC(C(N)=O)n1ccc2c(NC(=O)Cc3ccc(Cl)cc3F)c(Cl)ccc2c1=O
InChIInChI=1S/C20H16Cl2FN3O3/c1-10(19(24)28)26-7-6-13-14(20(26)29)4-5-15(22)18(13)25-17(27)8-11-2-3-12(21)9-16(11)23/h2-7,9-10H,8H2,1H3,(H2,24,28)(H,25,27)
InChIKeyOPGCMPGPBPRTCR-UHFFFAOYSA-N
MW436.27 g/mol
LogP3.67
Rot. Bonds5

About 2-[6-chloro-5-[[2-(4-chloro-2-fluorophenyl)acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide

2-[6-chloro-5-[[2-(4-chloro-2-fluorophenyl)acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide (PubChem CID 66648932) has the molecular formula C20H16Cl2FN3O3 and a molecular weight of 436.27 g/mol. Its IUPAC name is 2-[6-chloro-5-[[2-(4-chloro-2-fluorophenyl)acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide.

Molecular Properties

Compound Name2-[6-chloro-5-[[2-(4-chloro-2-fluorophenyl)acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide
PubChem CID66648932
Molecular FormulaC20H16Cl2FN3O3
Molecular Weight436.27 g/mol
Exact Mass435.06
IUPAC Name2-[6-chloro-5-[[2-(4-chloro-2-fluorophenyl)acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide
SMILESCC(C(N)=O)n1ccc2c(NC(=O)Cc3ccc(Cl)cc3F)c(Cl)ccc2c1=O
InChIInChI=1S/C20H16Cl2FN3O3/c1-10(19(24)28)26-7-6-13-14(20(26)29)4-5-15(22)18(13)25-17(27)8-11-2-3-12(21)9-16(11)23/h2-7,9-10H,8H2,1H3,(H2,24,28)(H,25,27)
InChIKeyOPGCMPGPBPRTCR-UHFFFAOYSA-N
XLogP3.67
TPSA94.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.27
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[6-chloro-2-(1-hydroxypropan-2-yl)-1-oxoisoquinolin-5-yl]-2-[2-fluoro-4-(trifluoromethyl)phenyl]acetamide
CID 90708841
N-[6-chloro-2-[(2S)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide
CID 59845708
2-(4-chloro-2-fluorophenyl)-N-(6-chloro-1-oxo-2H-isoquinolin-5-yl)acetamide
CID 141222597
2-(4-chloro-3-fluorophenyl)-N-[6-chloro-2-[(2R)-2-hydroxypropyl]-1-oxoisoquinolin-5-yl]acetamide
CID 69045263
(2R)-2-[5-[[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide
CID 59515697
N-[6-chloro-2-[(2R)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 25012144
2-(4-chloro-2-fluorophenyl)acetohydrazide
CID 162677805
2-[1-oxo-5-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]isoquinolin-2-yl]propanamide
CID 58973982
2-[5-[[2-(4-cyanophenyl)acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide
CID 67087960
methyl (2S)-2-[(4-chloro-2-fluorophenyl)methylamino]propanoate
CID 104979957
2-(4-chloro-2-fluorophenyl)-N-(4-piperidin-1-ylphenyl)acetamide
CID 100516600
N-[6-chloro-2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]-2-(3,4-dichlorophenyl)acetamide
CID 24760009

Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-5-[[2-(4-chloro-2-fluorophenyl)acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide?
The IUPAC name of 2-[6-chloro-5-[[2-(4-chloro-2-fluorophenyl)acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide (CID 66648932) is 2-[6-chloro-5-[[2-(4-chloro-2-fluorophenyl)acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide.
What is the SMILES notation for 2-[6-chloro-5-[[2-(4-chloro-2-fluorophenyl)acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide?
The canonical SMILES for 2-[6-chloro-5-[[2-(4-chloro-2-fluorophenyl)acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide is CC(C(N)=O)n1ccc2c(NC(=O)Cc3ccc(Cl)cc3F)c(Cl)ccc2c1=O.
What is the InChIKey of 2-[6-chloro-5-[[2-(4-chloro-2-fluorophenyl)acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide?
The InChIKey is OPGCMPGPBPRTCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2FN3O3/c1-10(19(24)28)26-7-6-13-14(20(26)29)4-5-15(22)18(13)25-17(27)8-11-2-3-12(21)9-16(11)23/h2-7,9-10H,8H2,1H3,(H2,24,28)(H,25,27).
What are the key properties of 2-[6-chloro-5-[[2-(4-chloro-2-fluorophenyl)acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide?
2-[6-chloro-5-[[2-(4-chloro-2-fluorophenyl)acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide has a molecular weight of 436.27 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-5-[[2-(4-chloro-2-fluorophenyl)acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide is sourced from PubChem (CID 66648932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).