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

C21H22ClFN4O2 — CID 151641819

IUPAC1-(3-aminopropyl)-3-(3-chloro-4-fluorophenyl)-1-[1-(1-oxo-2H-isoquinolin-4-yl)ethyl]urea
SMILESCC(c1c[nH]c(=O)c2ccccc12)N(CCCN)C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C21H22ClFN4O2/c1-13(17-12-25-20(28)16-6-3-2-5-15(16)17)27(10-4-9-24)21(29)26-14-7-8-19(23)18(22)11-14/h2-3,5-8,11-13H,4,9-10,24H2,1H3,(H,25,28)(H,26,29)
InChIKeyQSRMJWJESOGKNN-UHFFFAOYSA-N
MW416.88 g/mol
LogP4.26
Rot. Bonds6

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

1-(3-aminopropyl)-3-(3-chloro-4-fluorophenyl)-1-[1-(1-oxo-2H-isoquinolin-4-yl)ethyl]urea (PubChem CID 151641819) has the molecular formula C21H22ClFN4O2 and a molecular weight of 416.88 g/mol. Its IUPAC name is 1-(3-aminopropyl)-3-(3-chloro-4-fluorophenyl)-1-[1-(1-oxo-2H-isoquinolin-4-yl)ethyl]urea.

Molecular Properties

Compound Name1-(3-aminopropyl)-3-(3-chloro-4-fluorophenyl)-1-[1-(1-oxo-2H-isoquinolin-4-yl)ethyl]urea
PubChem CID151641819
Molecular FormulaC21H22ClFN4O2
Molecular Weight416.88 g/mol
Exact Mass416.14
IUPAC Name1-(3-aminopropyl)-3-(3-chloro-4-fluorophenyl)-1-[1-(1-oxo-2H-isoquinolin-4-yl)ethyl]urea
SMILESCC(c1c[nH]c(=O)c2ccccc12)N(CCCN)C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C21H22ClFN4O2/c1-13(17-12-25-20(28)16-6-3-2-5-15(16)17)27(10-4-9-24)21(29)26-14-7-8-19(23)18(22)11-14/h2-3,5-8,11-13H,4,9-10,24H2,1H3,(H,25,28)(H,26,29)
InChIKeyQSRMJWJESOGKNN-UHFFFAOYSA-N
XLogP4.26
TPSA91.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.88
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-(3-aminopropyl)-3-(3-chloro-4-fluorophenyl)-1-[1-(1-oxo-2H-isoquinolin-4-yl)ethyl]urea 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
3-(3-chloro-4-fluorophenyl)-1-[(1S)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]-1-propylurea
CID 154929546
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-[(1S)-1-(6-fluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-1-(2-sulfamoylethyl)urea
CID 151112269
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-[3-hydroxy-2-(hydroxymethyl)propyl]urea
CID 152626275
3-(3-chloro-4-fluorophenyl)-1-[(1-oxo-2H-isoquinolin-4-yl)methyl]-1-propylurea
CID 150430376
3-(3-chloro-4-fluorophenyl)-1-[1-(5-methoxy-1-oxo-2H-isoquinolin-4-yl)ethyl]-1-methylurea
CID 151298449
4-[1-[[(3-chloro-4-fluoroanilino)-hydroxymethyl]-(3-hydroxypropyl)amino]ethyl]-2H-2,7-naphthyridin-1-one
CID 167341677

Frequently Asked Questions

What is the IUPAC name of 1-(3-aminopropyl)-3-(3-chloro-4-fluorophenyl)-1-[1-(1-oxo-2H-isoquinolin-4-yl)ethyl]urea?
The IUPAC name of 1-(3-aminopropyl)-3-(3-chloro-4-fluorophenyl)-1-[1-(1-oxo-2H-isoquinolin-4-yl)ethyl]urea (CID 151641819) is 1-(3-aminopropyl)-3-(3-chloro-4-fluorophenyl)-1-[1-(1-oxo-2H-isoquinolin-4-yl)ethyl]urea.
What is the SMILES notation for 1-(3-aminopropyl)-3-(3-chloro-4-fluorophenyl)-1-[1-(1-oxo-2H-isoquinolin-4-yl)ethyl]urea?
The canonical SMILES for 1-(3-aminopropyl)-3-(3-chloro-4-fluorophenyl)-1-[1-(1-oxo-2H-isoquinolin-4-yl)ethyl]urea is CC(c1c[nH]c(=O)c2ccccc12)N(CCCN)C(=O)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of 1-(3-aminopropyl)-3-(3-chloro-4-fluorophenyl)-1-[1-(1-oxo-2H-isoquinolin-4-yl)ethyl]urea?
The InChIKey is QSRMJWJESOGKNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN4O2/c1-13(17-12-25-20(28)16-6-3-2-5-15(16)17)27(10-4-9-24)21(29)26-14-7-8-19(23)18(22)11-14/h2-3,5-8,11-13H,4,9-10,24H2,1H3,(H,25,28)(H,26,29).
What are the key properties of 1-(3-aminopropyl)-3-(3-chloro-4-fluorophenyl)-1-[1-(1-oxo-2H-isoquinolin-4-yl)ethyl]urea?
1-(3-aminopropyl)-3-(3-chloro-4-fluorophenyl)-1-[1-(1-oxo-2H-isoquinolin-4-yl)ethyl]urea has a molecular weight of 416.88 g/mol, XLogP of 4.26, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminopropyl)-3-(3-chloro-4-fluorophenyl)-1-[1-(1-oxo-2H-isoquinolin-4-yl)ethyl]urea is sourced from PubChem (CID 151641819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).