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

C21H19ClFN3O2 — CID 150108561

IUPAC3-(3-chloro-4-fluorophenyl)-1-cyclopropyl-1-[(1R)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]urea
SMILESC[C@H](c1c[nH]c(=O)c2ccccc12)N(C(=O)Nc1ccc(F)c(Cl)c1)C1CC1
InChIInChI=1S/C21H19ClFN3O2/c1-12(17-11-24-20(27)16-5-3-2-4-15(16)17)26(14-7-8-14)21(28)25-13-6-9-19(23)18(22)10-13/h2-6,9-12,14H,7-8H2,1H3,(H,24,27)(H,25,28)/t12-/m1/s1
InChIKeyDWTOQAFOZBFZTN-GFCCVEGCSA-N
MW399.85 g/mol
LogP5.08
Rot. Bonds4

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

3-(3-chloro-4-fluorophenyl)-1-cyclopropyl-1-[(1R)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]urea (PubChem CID 150108561) has the molecular formula C21H19ClFN3O2 and a molecular weight of 399.85 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)-1-cyclopropyl-1-[(1R)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]urea.

Molecular Properties

Compound Name3-(3-chloro-4-fluorophenyl)-1-cyclopropyl-1-[(1R)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]urea
PubChem CID150108561
Molecular FormulaC21H19ClFN3O2
Molecular Weight399.85 g/mol
Exact Mass399.11
IUPAC Name3-(3-chloro-4-fluorophenyl)-1-cyclopropyl-1-[(1R)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]urea
SMILESC[C@H](c1c[nH]c(=O)c2ccccc12)N(C(=O)Nc1ccc(F)c(Cl)c1)C1CC1
InChIInChI=1S/C21H19ClFN3O2/c1-12(17-11-24-20(27)16-5-3-2-4-15(16)17)26(14-7-8-14)21(28)25-13-6-9-19(23)18(22)10-13/h2-6,9-12,14H,7-8H2,1H3,(H,24,27)(H,25,28)/t12-/m1/s1
InChIKeyDWTOQAFOZBFZTN-GFCCVEGCSA-N
XLogP5.08
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.85
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 3-(3-chloro-4-fluorophenyl)-1-cyclopropyl-1-[(1R)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]urea with MolForge

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Related Compounds

3-(3-chloro-4-fluorophenyl)-1-[(1S)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]-1-propylurea
CID 154929546
1-(3-aminopropyl)-3-(3-chloro-4-fluorophenyl)-1-[1-(1-oxo-2H-isoquinolin-4-yl)ethyl]urea
CID 151641819
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-[(1R)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]-1-[[(2S)-oxolan-2-yl]methyl]urea
CID 150256276
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-[1-(1-oxo-2H-isoquinolin-4-yl)ethyl]-1-(1,3-thiazol-5-ylmethyl)urea
CID 150080628
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-[(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-[(1S)-1-(6-fluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-1-(2-sulfamoylethyl)urea
CID 151112269
3-(3-chloro-4-fluorophenyl)-1-[(4-hydroxycyclohexyl)methyl]-1-[2-(1-oxo-2H-isoquinolin-4-yl)ethyl]urea
CID 154929473
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-cyclopropyl-1-[(1R)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]urea?
The IUPAC name of 3-(3-chloro-4-fluorophenyl)-1-cyclopropyl-1-[(1R)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]urea (CID 150108561) is 3-(3-chloro-4-fluorophenyl)-1-cyclopropyl-1-[(1R)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]urea.
What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)-1-cyclopropyl-1-[(1R)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]urea?
The canonical SMILES for 3-(3-chloro-4-fluorophenyl)-1-cyclopropyl-1-[(1R)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]urea is C[C@H](c1c[nH]c(=O)c2ccccc12)N(C(=O)Nc1ccc(F)c(Cl)c1)C1CC1.
What is the InChIKey of 3-(3-chloro-4-fluorophenyl)-1-cyclopropyl-1-[(1R)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]urea?
The InChIKey is DWTOQAFOZBFZTN-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H19ClFN3O2/c1-12(17-11-24-20(27)16-5-3-2-4-15(16)17)26(14-7-8-14)21(28)25-13-6-9-19(23)18(22)10-13/h2-6,9-12,14H,7-8H2,1H3,(H,24,27)(H,25,28)/t12-/m1/s1.
What are the key properties of 3-(3-chloro-4-fluorophenyl)-1-cyclopropyl-1-[(1R)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]urea?
3-(3-chloro-4-fluorophenyl)-1-cyclopropyl-1-[(1R)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]urea has a molecular weight of 399.85 g/mol, XLogP of 5.08, 4 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-cyclopropyl-1-[(1R)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]urea is sourced from PubChem (CID 150108561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).