(2R)-2-[5-[[2-(2-chlorophenyl)acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide

C20H18ClN3O3 — CID 59515663

IUPAC(2R)-2-[5-[[2-(2-chlorophenyl)acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide
SMILESC[C@H](C(N)=O)n1ccc2c(NC(=O)Cc3ccccc3Cl)cccc2c1=O
InChIInChI=1S/C20H18ClN3O3/c1-12(19(22)26)24-10-9-14-15(20(24)27)6-4-8-17(14)23-18(25)11-13-5-2-3-7-16(13)21/h2-10,12H,11H2,1H3,(H2,22,26)(H,23,25)/t12-/m1/s1
InChIKeyPPFWRNVFOZPNDS-GFCCVEGCSA-N
MW383.84 g/mol
LogP2.88
Rot. Bonds5

About (2R)-2-[5-[[2-(2-chlorophenyl)acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide

(2R)-2-[5-[[2-(2-chlorophenyl)acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide (PubChem CID 59515663) has the molecular formula C20H18ClN3O3 and a molecular weight of 383.84 g/mol. Its IUPAC name is (2R)-2-[5-[[2-(2-chlorophenyl)acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide.

Molecular Properties

Compound Name(2R)-2-[5-[[2-(2-chlorophenyl)acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide
PubChem CID59515663
Molecular FormulaC20H18ClN3O3
Molecular Weight383.84 g/mol
Exact Mass383.10
IUPAC Name(2R)-2-[5-[[2-(2-chlorophenyl)acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide
SMILESC[C@H](C(N)=O)n1ccc2c(NC(=O)Cc3ccccc3Cl)cccc2c1=O
InChIInChI=1S/C20H18ClN3O3/c1-12(19(22)26)24-10-9-14-15(20(24)27)6-4-8-17(14)23-18(25)11-13-5-2-3-7-16(13)21/h2-10,12H,11H2,1H3,(H2,22,26)(H,23,25)/t12-/m1/s1
InChIKeyPPFWRNVFOZPNDS-GFCCVEGCSA-N
XLogP2.88
TPSA94.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.84
LogP ≤ 52.88
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-(2-chlorophenyl)acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide?
The IUPAC name of (2R)-2-[5-[[2-(2-chlorophenyl)acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide (CID 59515663) is (2R)-2-[5-[[2-(2-chlorophenyl)acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide.
What is the SMILES notation for (2R)-2-[5-[[2-(2-chlorophenyl)acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide?
The canonical SMILES for (2R)-2-[5-[[2-(2-chlorophenyl)acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide is C[C@H](C(N)=O)n1ccc2c(NC(=O)Cc3ccccc3Cl)cccc2c1=O.
What is the InChIKey of (2R)-2-[5-[[2-(2-chlorophenyl)acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide?
The InChIKey is PPFWRNVFOZPNDS-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H18ClN3O3/c1-12(19(22)26)24-10-9-14-15(20(24)27)6-4-8-17(14)23-18(25)11-13-5-2-3-7-16(13)21/h2-10,12H,11H2,1H3,(H2,22,26)(H,23,25)/t12-/m1/s1.
What are the key properties of (2R)-2-[5-[[2-(2-chlorophenyl)acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide?
(2R)-2-[5-[[2-(2-chlorophenyl)acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide has a molecular weight of 383.84 g/mol, XLogP of 2.88, 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-(2-chlorophenyl)acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide is sourced from PubChem (CID 59515663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).