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

C20H19ClFN3O2 — CID 150430376

IUPAC3-(3-chloro-4-fluorophenyl)-1-[(1-oxo-2H-isoquinolin-4-yl)methyl]-1-propylurea
SMILESCCCN(Cc1c[nH]c(=O)c2ccccc12)C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C20H19ClFN3O2/c1-2-9-25(20(27)24-14-7-8-18(22)17(21)10-14)12-13-11-23-19(26)16-6-4-3-5-15(13)16/h3-8,10-11H,2,9,12H2,1H3,(H,23,26)(H,24,27)
InChIKeyHJQSYDCPCKTKNF-UHFFFAOYSA-N
MW387.84 g/mol
LogP4.76
Rot. Bonds5

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

3-(3-chloro-4-fluorophenyl)-1-[(1-oxo-2H-isoquinolin-4-yl)methyl]-1-propylurea (PubChem CID 150430376) has the molecular formula C20H19ClFN3O2 and a molecular weight of 387.84 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)-1-[(1-oxo-2H-isoquinolin-4-yl)methyl]-1-propylurea.

Molecular Properties

Compound Name3-(3-chloro-4-fluorophenyl)-1-[(1-oxo-2H-isoquinolin-4-yl)methyl]-1-propylurea
PubChem CID150430376
Molecular FormulaC20H19ClFN3O2
Molecular Weight387.84 g/mol
Exact Mass387.11
IUPAC Name3-(3-chloro-4-fluorophenyl)-1-[(1-oxo-2H-isoquinolin-4-yl)methyl]-1-propylurea
SMILESCCCN(Cc1c[nH]c(=O)c2ccccc12)C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C20H19ClFN3O2/c1-2-9-25(20(27)24-14-7-8-18(22)17(21)10-14)12-13-11-23-19(26)16-6-4-3-5-15(13)16/h3-8,10-11H,2,9,12H2,1H3,(H,23,26)(H,24,27)
InChIKeyHJQSYDCPCKTKNF-UHFFFAOYSA-N
XLogP4.76
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.84
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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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-[(1-ethylpiperidin-4-yl)methyl]-1-[2-(1-oxo-2H-isoquinolin-4-yl)ethyl]urea
CID 154929690
3-(3-chloro-4-fluorophenyl)-1-[(4-hydroxycyclohexyl)methyl]-1-[2-(1-oxo-2H-isoquinolin-4-yl)ethyl]urea
CID 154929473
1-butyl-3-(3-chloro-4-fluorophenyl)-1-[(1S)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]urea
CID 151577832
3-(4-fluoro-3-methylphenyl)-1-methyl-1-[(1-oxo-2H-isoquinolin-4-yl)methyl]urea
CID 151009430
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-cyclopropyl-1-[(1R)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]urea
CID 150108561
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)carbamoyl-ethylamino]propanoic acid
CID 61194987
2-[acetyl-[2-(1H-indol-3-yl)ethyl]amino]-N-(3-chloro-4-fluorophenyl)acetamide
CID 113165218

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluorophenyl)-1-[(1-oxo-2H-isoquinolin-4-yl)methyl]-1-propylurea?
The IUPAC name of 3-(3-chloro-4-fluorophenyl)-1-[(1-oxo-2H-isoquinolin-4-yl)methyl]-1-propylurea (CID 150430376) is 3-(3-chloro-4-fluorophenyl)-1-[(1-oxo-2H-isoquinolin-4-yl)methyl]-1-propylurea.
What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)-1-[(1-oxo-2H-isoquinolin-4-yl)methyl]-1-propylurea?
The canonical SMILES for 3-(3-chloro-4-fluorophenyl)-1-[(1-oxo-2H-isoquinolin-4-yl)methyl]-1-propylurea is CCCN(Cc1c[nH]c(=O)c2ccccc12)C(=O)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of 3-(3-chloro-4-fluorophenyl)-1-[(1-oxo-2H-isoquinolin-4-yl)methyl]-1-propylurea?
The InChIKey is HJQSYDCPCKTKNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFN3O2/c1-2-9-25(20(27)24-14-7-8-18(22)17(21)10-14)12-13-11-23-19(26)16-6-4-3-5-15(13)16/h3-8,10-11H,2,9,12H2,1H3,(H,23,26)(H,24,27).
What are the key properties of 3-(3-chloro-4-fluorophenyl)-1-[(1-oxo-2H-isoquinolin-4-yl)methyl]-1-propylurea?
3-(3-chloro-4-fluorophenyl)-1-[(1-oxo-2H-isoquinolin-4-yl)methyl]-1-propylurea has a molecular weight of 387.84 g/mol, XLogP of 4.76, 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-[(1-oxo-2H-isoquinolin-4-yl)methyl]-1-propylurea is sourced from PubChem (CID 150430376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).