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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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).