3-(3-chloro-4-fluorophenyl)-1-[1-(2-ethyl-8-fluoro-1-oxoisoquinolin-4-yl)ethyl]-1-methylurea

C21H20ClF2N3O2 — CID 154929502

IUPAC3-(3-chloro-4-fluorophenyl)-1-[1-(2-ethyl-8-fluoro-1-oxoisoquinolin-4-yl)ethyl]-1-methylurea
SMILESCCn1cc(C(C)N(C)C(=O)Nc2ccc(F)c(Cl)c2)c2cccc(F)c2c1=O
InChIInChI=1S/C21H20ClF2N3O2/c1-4-27-11-15(14-6-5-7-18(24)19(14)20(27)28)12(2)26(3)21(29)25-13-8-9-17(23)16(22)10-13/h5-12H,4H2,1-3H3,(H,25,29)
InChIKeyNDDCOTUMUAJJSW-UHFFFAOYSA-N
MW419.86 g/mol
LogP5.18
Rot. Bonds4

About 3-(3-chloro-4-fluorophenyl)-1-[1-(2-ethyl-8-fluoro-1-oxoisoquinolin-4-yl)ethyl]-1-methylurea

3-(3-chloro-4-fluorophenyl)-1-[1-(2-ethyl-8-fluoro-1-oxoisoquinolin-4-yl)ethyl]-1-methylurea (PubChem CID 154929502) has the molecular formula C21H20ClF2N3O2 and a molecular weight of 419.86 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)-1-[1-(2-ethyl-8-fluoro-1-oxoisoquinolin-4-yl)ethyl]-1-methylurea.

Molecular Properties

Compound Name3-(3-chloro-4-fluorophenyl)-1-[1-(2-ethyl-8-fluoro-1-oxoisoquinolin-4-yl)ethyl]-1-methylurea
PubChem CID154929502
Molecular FormulaC21H20ClF2N3O2
Molecular Weight419.86 g/mol
Exact Mass419.12
IUPAC Name3-(3-chloro-4-fluorophenyl)-1-[1-(2-ethyl-8-fluoro-1-oxoisoquinolin-4-yl)ethyl]-1-methylurea
SMILESCCn1cc(C(C)N(C)C(=O)Nc2ccc(F)c(Cl)c2)c2cccc(F)c2c1=O
InChIInChI=1S/C21H20ClF2N3O2/c1-4-27-11-15(14-6-5-7-18(24)19(14)20(27)28)12(2)26(3)21(29)25-13-8-9-17(23)16(22)10-13/h5-12H,4H2,1-3H3,(H,25,29)
InChIKeyNDDCOTUMUAJJSW-UHFFFAOYSA-N
XLogP5.18
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.86
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(3-chloro-4-fluorophenyl)-1-[1-(2-ethyl-8-fluoro-1-oxoisoquinolin-4-yl)ethyl]-1-methylurea with MolForge

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Related Compounds

3-(3-chloro-4-fluorophenyl)-1-[(1R)-1-(6,7-difluoro-2-methyl-1-oxoisoquinolin-4-yl)ethyl]-1-methylurea
CID 150814722
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-[(1R)-1-[1-(ethylamino)isoquinolin-4-yl]ethyl]-1-methylurea
CID 150013411
4-[1-[(3-chloro-4-fluorophenyl)carbamoyl-methylamino]ethyl]-N-ethylisoquinoline-1-carboxamide
CID 154929753
4-[(1S)-1-[(3-chloro-4-fluorophenyl)carbamoyl-methylamino]ethyl]-N,N-dimethylisoquinoline-1-carboxamide
CID 150647065
3-(3-chloro-4-fluorophenyl)-1-methyl-1-[(1R)-1-[1-(1H-1,2,4-triazol-5-ylmethoxy)isoquinolin-4-yl]ethyl]urea
CID 150566754
3-(3-chloro-4-fluorophenyl)-1-[(1S)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]-1-propylurea
CID 154929546
3-[1-[(3-chloro-4-fluorophenyl)carbamoyl-methylamino]ethyl]isoquinoline-1-carboxylic acid
CID 150690101
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-[6,7-difluoro-1-(1H-1,2,4-triazol-5-ylmethoxy)isoquinolin-4-yl]ethyl]-1-methylurea
CID 150971499
1-[(1R)-1-(7,8-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-3-(4-fluoro-3-methylphenyl)-1-methylurea
CID 150968533
N,N-diethyl-3-[[1-(2-fluorophenyl)ethyl-methylcarbamoyl]amino]benzamide
CID 87009194

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluorophenyl)-1-[1-(2-ethyl-8-fluoro-1-oxoisoquinolin-4-yl)ethyl]-1-methylurea?
The IUPAC name of 3-(3-chloro-4-fluorophenyl)-1-[1-(2-ethyl-8-fluoro-1-oxoisoquinolin-4-yl)ethyl]-1-methylurea (CID 154929502) is 3-(3-chloro-4-fluorophenyl)-1-[1-(2-ethyl-8-fluoro-1-oxoisoquinolin-4-yl)ethyl]-1-methylurea.
What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)-1-[1-(2-ethyl-8-fluoro-1-oxoisoquinolin-4-yl)ethyl]-1-methylurea?
The canonical SMILES for 3-(3-chloro-4-fluorophenyl)-1-[1-(2-ethyl-8-fluoro-1-oxoisoquinolin-4-yl)ethyl]-1-methylurea is CCn1cc(C(C)N(C)C(=O)Nc2ccc(F)c(Cl)c2)c2cccc(F)c2c1=O.
What is the InChIKey of 3-(3-chloro-4-fluorophenyl)-1-[1-(2-ethyl-8-fluoro-1-oxoisoquinolin-4-yl)ethyl]-1-methylurea?
The InChIKey is NDDCOTUMUAJJSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF2N3O2/c1-4-27-11-15(14-6-5-7-18(24)19(14)20(27)28)12(2)26(3)21(29)25-13-8-9-17(23)16(22)10-13/h5-12H,4H2,1-3H3,(H,25,29).
What are the key properties of 3-(3-chloro-4-fluorophenyl)-1-[1-(2-ethyl-8-fluoro-1-oxoisoquinolin-4-yl)ethyl]-1-methylurea?
3-(3-chloro-4-fluorophenyl)-1-[1-(2-ethyl-8-fluoro-1-oxoisoquinolin-4-yl)ethyl]-1-methylurea has a molecular weight of 419.86 g/mol, XLogP of 5.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-fluorophenyl)-1-[1-(2-ethyl-8-fluoro-1-oxoisoquinolin-4-yl)ethyl]-1-methylurea is sourced from PubChem (CID 154929502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).