3-(3-chloro-4-fluorophenyl)-1-[(1S)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]-1-propylurea

C21H21ClFN3O2 — CID 154929546

IUPAC3-(3-chloro-4-fluorophenyl)-1-[(1S)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]-1-propylurea
SMILESCCCN(C(=O)Nc1ccc(F)c(Cl)c1)[C@@H](C)c1c[nH]c(=O)c2ccccc12
InChIInChI=1S/C21H21ClFN3O2/c1-3-10-26(21(28)25-14-8-9-19(23)18(22)11-14)13(2)17-12-24-20(27)16-7-5-4-6-15(16)17/h4-9,11-13H,3,10H2,1-2H3,(H,24,27)(H,25,28)/t13-/m0/s1
InChIKeyNNSLCVFDEBWLDK-ZDUSSCGKSA-N
MW401.87 g/mol
LogP5.33
Rot. Bonds5

About 3-(3-chloro-4-fluorophenyl)-1-[(1S)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]-1-propylurea

3-(3-chloro-4-fluorophenyl)-1-[(1S)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]-1-propylurea (PubChem CID 154929546) has the molecular formula C21H21ClFN3O2 and a molecular weight of 401.87 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)-1-[(1S)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]-1-propylurea.

Molecular Properties

Compound Name3-(3-chloro-4-fluorophenyl)-1-[(1S)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]-1-propylurea
PubChem CID154929546
Molecular FormulaC21H21ClFN3O2
Molecular Weight401.87 g/mol
Exact Mass401.13
IUPAC Name3-(3-chloro-4-fluorophenyl)-1-[(1S)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]-1-propylurea
SMILESCCCN(C(=O)Nc1ccc(F)c(Cl)c1)[C@@H](C)c1c[nH]c(=O)c2ccccc12
InChIInChI=1S/C21H21ClFN3O2/c1-3-10-26(21(28)25-14-8-9-19(23)18(22)11-14)13(2)17-12-24-20(27)16-7-5-4-6-15(16)17/h4-9,11-13H,3,10H2,1-2H3,(H,24,27)(H,25,28)/t13-/m0/s1
InChIKeyNNSLCVFDEBWLDK-ZDUSSCGKSA-N
XLogP5.33
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.87
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 3-(3-chloro-4-fluorophenyl)-1-[(1S)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]-1-propylurea with MolForge

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Related Compounds

1-butyl-3-(3-chloro-4-fluorophenyl)-1-[(1S)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]urea
CID 151577832
1-(3-aminopropyl)-3-(3-chloro-4-fluorophenyl)-1-[1-(1-oxo-2H-isoquinolin-4-yl)ethyl]urea
CID 151641819
3-(3-chloro-4-fluorophenyl)-1-(2-methylsulfonylethyl)-1-[(1R)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]urea
CID 150356726
3-(3-chloro-4-fluorophenyl)-1-[(1R)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]-1-(pyrimidin-4-ylmethyl)urea
CID 151083462
3-(3-chloro-4-fluorophenyl)-1-cyclopropyl-1-[(1R)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]urea
CID 150108561
3-(3-chloro-4-fluorophenyl)-1-[1-(1-oxo-2H-isoquinolin-4-yl)ethyl]-1-(1,3-thiazol-5-ylmethyl)urea
CID 150080628
3-(3-chloro-4-fluorophenyl)-1-[(1R)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]-1-[[(2S)-oxolan-2-yl]methyl]urea
CID 150256276
3-(3-chloro-4-fluorophenyl)-1-[(1S)-1-(6-fluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-1-(2-sulfamoylethyl)urea
CID 151112269
3-(3-chloro-4-fluorophenyl)-1-[(1-oxo-2H-isoquinolin-4-yl)methyl]-1-propylurea
CID 150430376
3-(3-chloro-4-fluorophenyl)-1-[(1S)-1-(6-fluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-1-[3-hydroxy-2-(hydroxymethyl)propyl]urea
CID 152626275
3-(3-chloro-4-fluorophenyl)-1-[1-(5-methoxy-1-oxo-2H-isoquinolin-4-yl)ethyl]-1-methylurea
CID 151298449
3-(3-chloro-4-fluorophenyl)-1-[(1-ethylpiperidin-4-yl)methyl]-1-[2-(1-oxo-2H-isoquinolin-4-yl)ethyl]urea
CID 154929690

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluorophenyl)-1-[(1S)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]-1-propylurea?
The IUPAC name of 3-(3-chloro-4-fluorophenyl)-1-[(1S)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]-1-propylurea (CID 154929546) is 3-(3-chloro-4-fluorophenyl)-1-[(1S)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]-1-propylurea.
What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)-1-[(1S)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]-1-propylurea?
The canonical SMILES for 3-(3-chloro-4-fluorophenyl)-1-[(1S)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]-1-propylurea is CCCN(C(=O)Nc1ccc(F)c(Cl)c1)[C@@H](C)c1c[nH]c(=O)c2ccccc12.
What is the InChIKey of 3-(3-chloro-4-fluorophenyl)-1-[(1S)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]-1-propylurea?
The InChIKey is NNSLCVFDEBWLDK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H21ClFN3O2/c1-3-10-26(21(28)25-14-8-9-19(23)18(22)11-14)13(2)17-12-24-20(27)16-7-5-4-6-15(16)17/h4-9,11-13H,3,10H2,1-2H3,(H,24,27)(H,25,28)/t13-/m0/s1.
What are the key properties of 3-(3-chloro-4-fluorophenyl)-1-[(1S)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]-1-propylurea?
3-(3-chloro-4-fluorophenyl)-1-[(1S)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]-1-propylurea has a molecular weight of 401.87 g/mol, XLogP of 5.33, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-fluorophenyl)-1-[(1S)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]-1-propylurea is sourced from PubChem (CID 154929546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).