1-[1-(7,8-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-1-methyl-3-(2-phenylethyl)urea

C21H21F2N3O2 — CID 175200345

IUPAC1-[1-(7,8-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-1-methyl-3-(2-phenylethyl)urea
SMILESCC(c1c[nH]c(=O)c2c(F)c(F)ccc12)N(C)C(=O)NCCc1ccccc1
InChIInChI=1S/C21H21F2N3O2/c1-13(26(2)21(28)24-11-10-14-6-4-3-5-7-14)16-12-25-20(27)18-15(16)8-9-17(22)19(18)23/h3-9,12-13H,10-11H2,1-2H3,(H,24,28)(H,25,27)
InChIKeyNOQSPBLWHBOFQT-UHFFFAOYSA-N
MW385.41 g/mol
LogP3.75
Rot. Bonds5

About 1-[1-(7,8-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-1-methyl-3-(2-phenylethyl)urea

1-[1-(7,8-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-1-methyl-3-(2-phenylethyl)urea (PubChem CID 175200345) has the molecular formula C21H21F2N3O2 and a molecular weight of 385.41 g/mol. Its IUPAC name is 1-[1-(7,8-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-1-methyl-3-(2-phenylethyl)urea.

Molecular Properties

Compound Name1-[1-(7,8-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-1-methyl-3-(2-phenylethyl)urea
PubChem CID175200345
Molecular FormulaC21H21F2N3O2
Molecular Weight385.41 g/mol
Exact Mass385.16
IUPAC Name1-[1-(7,8-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-1-methyl-3-(2-phenylethyl)urea
SMILESCC(c1c[nH]c(=O)c2c(F)c(F)ccc12)N(C)C(=O)NCCc1ccccc1
InChIInChI=1S/C21H21F2N3O2/c1-13(26(2)21(28)24-11-10-14-6-4-3-5-7-14)16-12-25-20(27)18-15(16)8-9-17(22)19(18)23/h3-9,12-13H,10-11H2,1-2H3,(H,24,28)(H,25,27)
InChIKeyNOQSPBLWHBOFQT-UHFFFAOYSA-N
XLogP3.75
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.41
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-[1-(7,8-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-1-methyl-3-(2-phenylethyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(1S)-1-(7,8-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-3-(2,3-difluorophenyl)-1-methylurea
CID 151103497
1-[(1S)-1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-1-methyl-3-[(3,4,5-trifluorophenyl)methyl]urea
CID 150572456
1-[(1S)-1-(4-fluorophenyl)ethyl]-1-methyl-3-[2-(4-propan-2-ylphenyl)ethyl]urea
CID 41096953
1-[1-(4-fluorophenyl)ethyl]-3-[2-(2-fluorophenyl)ethyl]-1-methylurea
CID 51324617
1-methyl-3-[2-(2-methylphenyl)ethyl]-1-(1-phenylethyl)urea
CID 18144066
1-[(1R)-1-(4-chlorophenyl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]-1-methylurea
CID 51935182
N-[(1S)-1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
CID 169058910
1,1-dibenzyl-3-[2-(4-fluorophenyl)ethyl]urea
CID 108902120
2-methyl-N-(2-phenylethyl)propanamide;dihydrochloride
CID 174557988
N-[1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-3-fluoro-N-methyl-4-(trifluoromethyl)benzamide
CID 169058990
N-[1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-8-fluoro-N-methylindolizine-2-carboxamide
CID 169059070
1-[1-(6,8-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-3-(4-fluorophenyl)-1-(2-methylpropyl)urea
CID 150749204

Frequently Asked Questions

What is the IUPAC name of 1-[1-(7,8-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-1-methyl-3-(2-phenylethyl)urea?
The IUPAC name of 1-[1-(7,8-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-1-methyl-3-(2-phenylethyl)urea (CID 175200345) is 1-[1-(7,8-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-1-methyl-3-(2-phenylethyl)urea.
What is the SMILES notation for 1-[1-(7,8-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-1-methyl-3-(2-phenylethyl)urea?
The canonical SMILES for 1-[1-(7,8-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-1-methyl-3-(2-phenylethyl)urea is CC(c1c[nH]c(=O)c2c(F)c(F)ccc12)N(C)C(=O)NCCc1ccccc1.
What is the InChIKey of 1-[1-(7,8-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-1-methyl-3-(2-phenylethyl)urea?
The InChIKey is NOQSPBLWHBOFQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N3O2/c1-13(26(2)21(28)24-11-10-14-6-4-3-5-7-14)16-12-25-20(27)18-15(16)8-9-17(22)19(18)23/h3-9,12-13H,10-11H2,1-2H3,(H,24,28)(H,25,27).
What are the key properties of 1-[1-(7,8-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-1-methyl-3-(2-phenylethyl)urea?
1-[1-(7,8-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-1-methyl-3-(2-phenylethyl)urea has a molecular weight of 385.41 g/mol, XLogP of 3.75, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(7,8-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-1-methyl-3-(2-phenylethyl)urea is sourced from PubChem (CID 175200345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).