N-[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-2-(1,3-dioxo-4H-isoquinolin-2-yl)acetamide

C19H15Cl2FN2O3 — CID 9187295

IUPACN-[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-2-(1,3-dioxo-4H-isoquinolin-2-yl)acetamide
SMILESC[C@H](NC(=O)CN1C(=O)Cc2ccccc2C1=O)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C19H15Cl2FN2O3/c1-10(13-7-16(22)15(21)8-14(13)20)23-17(25)9-24-18(26)6-11-4-2-3-5-12(11)19(24)27/h2-5,7-8,10H,6,9H2,1H3,(H,23,25)/t10-/m0/s1
InChIKeySHTGSTIJKRDHBJ-JTQLQIEISA-N
MW409.24 g/mol
LogP3.53
Rot. Bonds4

About N-[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-2-(1,3-dioxo-4H-isoquinolin-2-yl)acetamide

N-[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-2-(1,3-dioxo-4H-isoquinolin-2-yl)acetamide (PubChem CID 9187295) has the molecular formula C19H15Cl2FN2O3 and a molecular weight of 409.24 g/mol. Its IUPAC name is N-[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-2-(1,3-dioxo-4H-isoquinolin-2-yl)acetamide.

Molecular Properties

Compound NameN-[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-2-(1,3-dioxo-4H-isoquinolin-2-yl)acetamide
PubChem CID9187295
Molecular FormulaC19H15Cl2FN2O3
Molecular Weight409.24 g/mol
Exact Mass408.04
IUPAC NameN-[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-2-(1,3-dioxo-4H-isoquinolin-2-yl)acetamide
SMILESC[C@H](NC(=O)CN1C(=O)Cc2ccccc2C1=O)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C19H15Cl2FN2O3/c1-10(13-7-16(22)15(21)8-14(13)20)23-17(25)9-24-18(26)6-11-4-2-3-5-12(11)19(24)27/h2-5,7-8,10H,6,9H2,1H3,(H,23,25)/t10-/m0/s1
InChIKeySHTGSTIJKRDHBJ-JTQLQIEISA-N
XLogP3.53
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.24
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze N-[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-2-(1,3-dioxo-4H-isoquinolin-2-yl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-(1,3-dioxo-4H-isoquinolin-2-yl)acetamide
CID 9427038
2-(1,3-dioxo-4H-isoquinolin-2-yl)-N-[(1R)-1-phenylethyl]acetamide
CID 9032875
N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetamide
CID 112764254
3-(1,3-dioxo-4H-isoquinolin-2-yl)-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide
CID 9426622
2-[2-[[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]ethyl]isoindole-1,3-dione
CID 8639357
N-[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-2-(4-oxocinnolin-1-yl)acetamide
CID 9093214
[(2S)-2-[[2-(1,3-dioxo-4H-isoquinolin-2-yl)acetyl]amino]-2-phenylethyl]-dimethylazanium
CID 8938188
2-(2-oxopropyl)-4H-isoquinoline-1,3-dione
CID 62024142
N-[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-2-(2-fluorophenoxy)acetamide
CID 8795213
3-[[benzyl(methyl)carbamoyl]amino]-N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]propanamide
CID 56513804
N'-[2-(2-chlorophenoxy)acetyl]-2-(1,3-dioxo-4H-isoquinolin-2-yl)acetohydrazide
CID 9321445
[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetate
CID 9310576

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-2-(1,3-dioxo-4H-isoquinolin-2-yl)acetamide?
The IUPAC name of N-[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-2-(1,3-dioxo-4H-isoquinolin-2-yl)acetamide (CID 9187295) is N-[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-2-(1,3-dioxo-4H-isoquinolin-2-yl)acetamide.
What is the SMILES notation for N-[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-2-(1,3-dioxo-4H-isoquinolin-2-yl)acetamide?
The canonical SMILES for N-[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-2-(1,3-dioxo-4H-isoquinolin-2-yl)acetamide is C[C@H](NC(=O)CN1C(=O)Cc2ccccc2C1=O)c1cc(F)c(Cl)cc1Cl.
What is the InChIKey of N-[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-2-(1,3-dioxo-4H-isoquinolin-2-yl)acetamide?
The InChIKey is SHTGSTIJKRDHBJ-JTQLQIEISA-N. The full InChI is InChI=1S/C19H15Cl2FN2O3/c1-10(13-7-16(22)15(21)8-14(13)20)23-17(25)9-24-18(26)6-11-4-2-3-5-12(11)19(24)27/h2-5,7-8,10H,6,9H2,1H3,(H,23,25)/t10-/m0/s1.
What are the key properties of N-[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-2-(1,3-dioxo-4H-isoquinolin-2-yl)acetamide?
N-[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-2-(1,3-dioxo-4H-isoquinolin-2-yl)acetamide has a molecular weight of 409.24 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-2-(1,3-dioxo-4H-isoquinolin-2-yl)acetamide is sourced from PubChem (CID 9187295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).