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

C22H23ClFN3O2 — CID 151577832

IUPAC1-butyl-3-(3-chloro-4-fluorophenyl)-1-[(1S)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]urea
SMILESCCCCN(C(=O)Nc1ccc(F)c(Cl)c1)[C@@H](C)c1c[nH]c(=O)c2ccccc12
InChIInChI=1S/C22H23ClFN3O2/c1-3-4-11-27(22(29)26-15-9-10-20(24)19(23)12-15)14(2)18-13-25-21(28)17-8-6-5-7-16(17)18/h5-10,12-14H,3-4,11H2,1-2H3,(H,25,28)(H,26,29)/t14-/m0/s1
InChIKeyQFVKRILSYQEKIQ-AWEZNQCLSA-N
MW415.90 g/mol
LogP5.72
Rot. Bonds6

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

1-butyl-3-(3-chloro-4-fluorophenyl)-1-[(1S)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]urea (PubChem CID 151577832) has the molecular formula C22H23ClFN3O2 and a molecular weight of 415.90 g/mol. Its IUPAC name is 1-butyl-3-(3-chloro-4-fluorophenyl)-1-[(1S)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]urea.

Molecular Properties

Compound Name1-butyl-3-(3-chloro-4-fluorophenyl)-1-[(1S)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]urea
PubChem CID151577832
Molecular FormulaC22H23ClFN3O2
Molecular Weight415.90 g/mol
Exact Mass415.15
IUPAC Name1-butyl-3-(3-chloro-4-fluorophenyl)-1-[(1S)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]urea
SMILESCCCCN(C(=O)Nc1ccc(F)c(Cl)c1)[C@@H](C)c1c[nH]c(=O)c2ccccc12
InChIInChI=1S/C22H23ClFN3O2/c1-3-4-11-27(22(29)26-15-9-10-20(24)19(23)12-15)14(2)18-13-25-21(28)17-8-6-5-7-16(17)18/h5-10,12-14H,3-4,11H2,1-2H3,(H,25,28)(H,26,29)/t14-/m0/s1
InChIKeyQFVKRILSYQEKIQ-AWEZNQCLSA-N
XLogP5.72
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.90
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-butyl-3-(3-chloro-4-fluorophenyl)-1-[(1S)-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
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-[(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-butyl-3-(3-chloro-4-fluorophenyl)-1-[(1S)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]urea?
The IUPAC name of 1-butyl-3-(3-chloro-4-fluorophenyl)-1-[(1S)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]urea (CID 151577832) is 1-butyl-3-(3-chloro-4-fluorophenyl)-1-[(1S)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]urea.
What is the SMILES notation for 1-butyl-3-(3-chloro-4-fluorophenyl)-1-[(1S)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]urea?
The canonical SMILES for 1-butyl-3-(3-chloro-4-fluorophenyl)-1-[(1S)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]urea is CCCCN(C(=O)Nc1ccc(F)c(Cl)c1)[C@@H](C)c1c[nH]c(=O)c2ccccc12.
What is the InChIKey of 1-butyl-3-(3-chloro-4-fluorophenyl)-1-[(1S)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]urea?
The InChIKey is QFVKRILSYQEKIQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H23ClFN3O2/c1-3-4-11-27(22(29)26-15-9-10-20(24)19(23)12-15)14(2)18-13-25-21(28)17-8-6-5-7-16(17)18/h5-10,12-14H,3-4,11H2,1-2H3,(H,25,28)(H,26,29)/t14-/m0/s1.
What are the key properties of 1-butyl-3-(3-chloro-4-fluorophenyl)-1-[(1S)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]urea?
1-butyl-3-(3-chloro-4-fluorophenyl)-1-[(1S)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]urea has a molecular weight of 415.90 g/mol, XLogP of 5.72, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(3-chloro-4-fluorophenyl)-1-[(1S)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]urea is sourced from PubChem (CID 151577832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).