(2S)-2-[5-[[2-(4-chloro-3-fluorophenyl)acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide

C20H17ClFN3O3 — CID 59515666

IUPAC(2S)-2-[5-[[2-(4-chloro-3-fluorophenyl)acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide
SMILESC[C@@H](C(N)=O)n1ccc2c(NC(=O)Cc3ccc(Cl)c(F)c3)cccc2c1=O
InChIInChI=1S/C20H17ClFN3O3/c1-11(19(23)27)25-8-7-13-14(20(25)28)3-2-4-17(13)24-18(26)10-12-5-6-15(21)16(22)9-12/h2-9,11H,10H2,1H3,(H2,23,27)(H,24,26)/t11-/m0/s1
InChIKeyDOQWURXAHLPXJZ-NSHDSACASA-N
MW401.83 g/mol
LogP3.02
Rot. Bonds5

About (2S)-2-[5-[[2-(4-chloro-3-fluorophenyl)acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide

(2S)-2-[5-[[2-(4-chloro-3-fluorophenyl)acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide (PubChem CID 59515666) has the molecular formula C20H17ClFN3O3 and a molecular weight of 401.83 g/mol. Its IUPAC name is (2S)-2-[5-[[2-(4-chloro-3-fluorophenyl)acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-[5-[[2-(4-chloro-3-fluorophenyl)acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide
PubChem CID59515666
Molecular FormulaC20H17ClFN3O3
Molecular Weight401.83 g/mol
Exact Mass401.09
IUPAC Name(2S)-2-[5-[[2-(4-chloro-3-fluorophenyl)acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide
SMILESC[C@@H](C(N)=O)n1ccc2c(NC(=O)Cc3ccc(Cl)c(F)c3)cccc2c1=O
InChIInChI=1S/C20H17ClFN3O3/c1-11(19(23)27)25-8-7-13-14(20(25)28)3-2-4-17(13)24-18(26)10-12-5-6-15(21)16(22)9-12/h2-9,11H,10H2,1H3,(H2,23,27)(H,24,26)/t11-/m0/s1
InChIKeyDOQWURXAHLPXJZ-NSHDSACASA-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 (2S)-2-[5-[[2-(4-chloro-3-fluorophenyl)acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide?
The IUPAC name of (2S)-2-[5-[[2-(4-chloro-3-fluorophenyl)acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide (CID 59515666) is (2S)-2-[5-[[2-(4-chloro-3-fluorophenyl)acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide.
What is the SMILES notation for (2S)-2-[5-[[2-(4-chloro-3-fluorophenyl)acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide?
The canonical SMILES for (2S)-2-[5-[[2-(4-chloro-3-fluorophenyl)acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide is C[C@@H](C(N)=O)n1ccc2c(NC(=O)Cc3ccc(Cl)c(F)c3)cccc2c1=O.
What is the InChIKey of (2S)-2-[5-[[2-(4-chloro-3-fluorophenyl)acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide?
The InChIKey is DOQWURXAHLPXJZ-NSHDSACASA-N. The full InChI is InChI=1S/C20H17ClFN3O3/c1-11(19(23)27)25-8-7-13-14(20(25)28)3-2-4-17(13)24-18(26)10-12-5-6-15(21)16(22)9-12/h2-9,11H,10H2,1H3,(H2,23,27)(H,24,26)/t11-/m0/s1.
What are the key properties of (2S)-2-[5-[[2-(4-chloro-3-fluorophenyl)acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide?
(2S)-2-[5-[[2-(4-chloro-3-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 (2S)-2-[5-[[2-(4-chloro-3-fluorophenyl)acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide is sourced from PubChem (CID 59515666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).