N-[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-2-(4-oxocinnolin-1-yl)acetamide

C18H14Cl2FN3O2 — CID 9093214

IUPACN-[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-2-(4-oxocinnolin-1-yl)acetamide
SMILESC[C@H](NC(=O)Cn1ncc(=O)c2ccccc21)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C18H14Cl2FN3O2/c1-10(12-6-15(21)14(20)7-13(12)19)23-18(26)9-24-16-5-3-2-4-11(16)17(25)8-22-24/h2-8,10H,9H2,1H3,(H,23,26)/t10-/m0/s1
InChIKeyYZTIYPFOLCRCAD-JTQLQIEISA-N
MW394.23 g/mol
LogP3.72
Rot. Bonds4

About N-[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-2-(4-oxocinnolin-1-yl)acetamide

N-[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-2-(4-oxocinnolin-1-yl)acetamide (PubChem CID 9093214) has the molecular formula C18H14Cl2FN3O2 and a molecular weight of 394.23 g/mol. Its IUPAC name is N-[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-2-(4-oxocinnolin-1-yl)acetamide.

Molecular Properties

Compound NameN-[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-2-(4-oxocinnolin-1-yl)acetamide
PubChem CID9093214
Molecular FormulaC18H14Cl2FN3O2
Molecular Weight394.23 g/mol
Exact Mass393.04
IUPAC NameN-[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-2-(4-oxocinnolin-1-yl)acetamide
SMILESC[C@H](NC(=O)Cn1ncc(=O)c2ccccc21)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C18H14Cl2FN3O2/c1-10(12-6-15(21)14(20)7-13(12)19)23-18(26)9-24-16-5-3-2-4-11(16)17(25)8-22-24/h2-8,10H,9H2,1H3,(H,23,26)/t10-/m0/s1
InChIKeyYZTIYPFOLCRCAD-JTQLQIEISA-N
XLogP3.72
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.23
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-(4-oxocinnolin-1-yl)acetamide
CID 9089700
N-(1-naphthalen-1-ylethyl)-3-(4-oxocinnolin-1-yl)propanamide
CID 51254953
N-heptan-2-yl-2-(4-oxocinnolin-1-yl)acetamide
CID 78672212
N-[1-(2-chlorophenyl)ethyl]-N-methyl-2-(4-oxocinnolin-1-yl)acetamide
CID 86925735
2-(1,2-benzoxazol-3-yl)-N-[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]acetamide
CID 9187304
N-[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-2-(1,3-dioxo-4H-isoquinolin-2-yl)acetamide
CID 9187295
N-(4-hydroxy-2,2-dimethylpentyl)-2-(4-oxocinnolin-1-yl)acetamide
CID 111480501
methyl 2-chloro-5-[[2-(4-oxocinnolin-1-yl)acetyl]amino]benzoate
CID 134003459
N-[1-[2-(difluoromethoxy)phenyl]propyl]-2-(4-oxocinnolin-1-yl)acetamide
CID 55656292
N-[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-2-(2-fluorophenoxy)acetamide
CID 8795213
2-(4-oxocinnolin-1-yl)acetic acid
CID 7131158
N-[1-(4-bromophenyl)propyl]-2-(4-oxocinnolin-1-yl)acetamide
CID 55414888

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-2-(4-oxocinnolin-1-yl)acetamide?
The IUPAC name of N-[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-2-(4-oxocinnolin-1-yl)acetamide (CID 9093214) is N-[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-2-(4-oxocinnolin-1-yl)acetamide.
What is the SMILES notation for N-[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-2-(4-oxocinnolin-1-yl)acetamide?
The canonical SMILES for N-[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-2-(4-oxocinnolin-1-yl)acetamide is C[C@H](NC(=O)Cn1ncc(=O)c2ccccc21)c1cc(F)c(Cl)cc1Cl.
What is the InChIKey of N-[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-2-(4-oxocinnolin-1-yl)acetamide?
The InChIKey is YZTIYPFOLCRCAD-JTQLQIEISA-N. The full InChI is InChI=1S/C18H14Cl2FN3O2/c1-10(12-6-15(21)14(20)7-13(12)19)23-18(26)9-24-16-5-3-2-4-11(16)17(25)8-22-24/h2-8,10H,9H2,1H3,(H,23,26)/t10-/m0/s1.
What are the key properties of N-[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-2-(4-oxocinnolin-1-yl)acetamide?
N-[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-2-(4-oxocinnolin-1-yl)acetamide has a molecular weight of 394.23 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-2-(4-oxocinnolin-1-yl)acetamide is sourced from PubChem (CID 9093214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).