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

C20H17ClFN3O3 — CID 52914141

IUPAC(2R)-2-[5-[[2-(4-chloro-2-fluorophenyl)acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide
SMILESC[C@H](C(N)=O)n1ccc2c(NC(=O)Cc3ccc(Cl)cc3F)cccc2c1=O
InChIInChI=1S/C20H17ClFN3O3/c1-11(19(23)27)25-8-7-14-15(20(25)28)3-2-4-17(14)24-18(26)9-12-5-6-13(21)10-16(12)22/h2-8,10-11H,9H2,1H3,(H2,23,27)(H,24,26)/t11-/m1/s1
InChIKeyMDYJWLLXBGVULZ-LLVKDONJSA-N
MW401.83 g/mol
LogP3.02
Rot. Bonds5

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

(2R)-2-[5-[[2-(4-chloro-2-fluorophenyl)acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide (PubChem CID 52914141) has the molecular formula C20H17ClFN3O3 and a molecular weight of 401.83 g/mol. Its IUPAC name is (2R)-2-[5-[[2-(4-chloro-2-fluorophenyl)acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide.

Molecular Properties

Compound Name(2R)-2-[5-[[2-(4-chloro-2-fluorophenyl)acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide
PubChem CID52914141
Molecular FormulaC20H17ClFN3O3
Molecular Weight401.83 g/mol
Exact Mass401.09
IUPAC Name(2R)-2-[5-[[2-(4-chloro-2-fluorophenyl)acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide
SMILESC[C@H](C(N)=O)n1ccc2c(NC(=O)Cc3ccc(Cl)cc3F)cccc2c1=O
InChIInChI=1S/C20H17ClFN3O3/c1-11(19(23)27)25-8-7-14-15(20(25)28)3-2-4-17(14)24-18(26)9-12-5-6-13(21)10-16(12)22/h2-8,10-11H,9H2,1H3,(H2,23,27)(H,24,26)/t11-/m1/s1
InChIKeyMDYJWLLXBGVULZ-LLVKDONJSA-N
XLogP3.02
TPSA94.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.83
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[5-[[2-(4-chloro-2-fluorophenyl)acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide?
The IUPAC name of (2R)-2-[5-[[2-(4-chloro-2-fluorophenyl)acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide (CID 52914141) is (2R)-2-[5-[[2-(4-chloro-2-fluorophenyl)acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide.
What is the SMILES notation for (2R)-2-[5-[[2-(4-chloro-2-fluorophenyl)acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide?
The canonical SMILES for (2R)-2-[5-[[2-(4-chloro-2-fluorophenyl)acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide is C[C@H](C(N)=O)n1ccc2c(NC(=O)Cc3ccc(Cl)cc3F)cccc2c1=O.
What is the InChIKey of (2R)-2-[5-[[2-(4-chloro-2-fluorophenyl)acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide?
The InChIKey is MDYJWLLXBGVULZ-LLVKDONJSA-N. The full InChI is InChI=1S/C20H17ClFN3O3/c1-11(19(23)27)25-8-7-14-15(20(25)28)3-2-4-17(14)24-18(26)9-12-5-6-13(21)10-16(12)22/h2-8,10-11H,9H2,1H3,(H2,23,27)(H,24,26)/t11-/m1/s1.
What are the key properties of (2R)-2-[5-[[2-(4-chloro-2-fluorophenyl)acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide?
(2R)-2-[5-[[2-(4-chloro-2-fluorophenyl)acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide has a molecular weight of 401.83 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[5-[[2-(4-chloro-2-fluorophenyl)acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide is sourced from PubChem (CID 52914141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).