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

C23H23ClFN3O3 — CID 150256276

IUPAC3-(3-chloro-4-fluorophenyl)-1-[(1R)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]-1-[[(2S)-oxolan-2-yl]methyl]urea
SMILESC[C@H](c1c[nH]c(=O)c2ccccc12)N(C[C@@H]1CCCO1)C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C23H23ClFN3O3/c1-14(19-12-26-22(29)18-7-3-2-6-17(18)19)28(13-16-5-4-10-31-16)23(30)27-15-8-9-21(25)20(24)11-15/h2-3,6-9,11-12,14,16H,4-5,10,13H2,1H3,(H,26,29)(H,27,30)/t14-,16+/m1/s1
InChIKeyGAPVXAMYYQZOEG-ZBFHGGJFSA-N
MW443.91 g/mol
LogP5.09
Rot. Bonds5

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

3-(3-chloro-4-fluorophenyl)-1-[(1R)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]-1-[[(2S)-oxolan-2-yl]methyl]urea (PubChem CID 150256276) has the molecular formula C23H23ClFN3O3 and a molecular weight of 443.91 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)-1-[(1R)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]-1-[[(2S)-oxolan-2-yl]methyl]urea.

Molecular Properties

Compound Name3-(3-chloro-4-fluorophenyl)-1-[(1R)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]-1-[[(2S)-oxolan-2-yl]methyl]urea
PubChem CID150256276
Molecular FormulaC23H23ClFN3O3
Molecular Weight443.91 g/mol
Exact Mass443.14
IUPAC Name3-(3-chloro-4-fluorophenyl)-1-[(1R)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]-1-[[(2S)-oxolan-2-yl]methyl]urea
SMILESC[C@H](c1c[nH]c(=O)c2ccccc12)N(C[C@@H]1CCCO1)C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C23H23ClFN3O3/c1-14(19-12-26-22(29)18-7-3-2-6-17(18)19)28(13-16-5-4-10-31-16)23(30)27-15-8-9-21(25)20(24)11-15/h2-3,6-9,11-12,14,16H,4-5,10,13H2,1H3,(H,26,29)(H,27,30)/t14-,16+/m1/s1
InChIKeyGAPVXAMYYQZOEG-ZBFHGGJFSA-N
XLogP5.09
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.91
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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
3-(3-chloro-4-fluorophenyl)-1-cyclopropyl-1-[(1R)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]urea
CID 150108561
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-(2-methylsulfonylethyl)-1-[(1R)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]urea
CID 150356726
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-(pyrimidin-4-ylmethyl)urea
CID 151083462
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
3-(3-chloro-4-fluorophenyl)-1-(furan-2-ylmethyl)-1-[[(2R)-oxolan-2-yl]methyl]urea
CID 1058655

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluorophenyl)-1-[(1R)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]-1-[[(2S)-oxolan-2-yl]methyl]urea?
The IUPAC name of 3-(3-chloro-4-fluorophenyl)-1-[(1R)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]-1-[[(2S)-oxolan-2-yl]methyl]urea (CID 150256276) is 3-(3-chloro-4-fluorophenyl)-1-[(1R)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]-1-[[(2S)-oxolan-2-yl]methyl]urea.
What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)-1-[(1R)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]-1-[[(2S)-oxolan-2-yl]methyl]urea?
The canonical SMILES for 3-(3-chloro-4-fluorophenyl)-1-[(1R)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]-1-[[(2S)-oxolan-2-yl]methyl]urea is C[C@H](c1c[nH]c(=O)c2ccccc12)N(C[C@@H]1CCCO1)C(=O)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of 3-(3-chloro-4-fluorophenyl)-1-[(1R)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]-1-[[(2S)-oxolan-2-yl]methyl]urea?
The InChIKey is GAPVXAMYYQZOEG-ZBFHGGJFSA-N. The full InChI is InChI=1S/C23H23ClFN3O3/c1-14(19-12-26-22(29)18-7-3-2-6-17(18)19)28(13-16-5-4-10-31-16)23(30)27-15-8-9-21(25)20(24)11-15/h2-3,6-9,11-12,14,16H,4-5,10,13H2,1H3,(H,26,29)(H,27,30)/t14-,16+/m1/s1.
What are the key properties of 3-(3-chloro-4-fluorophenyl)-1-[(1R)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]-1-[[(2S)-oxolan-2-yl]methyl]urea?
3-(3-chloro-4-fluorophenyl)-1-[(1R)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]-1-[[(2S)-oxolan-2-yl]methyl]urea has a molecular weight of 443.91 g/mol, XLogP of 5.09, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-fluorophenyl)-1-[(1R)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]-1-[[(2S)-oxolan-2-yl]methyl]urea is sourced from PubChem (CID 150256276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).