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

C22H23F2N3O2 — CID 154929382

IUPAC1-[1-(7,8-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-1-ethyl-3-(1-phenylethyl)urea
SMILESCCN(C(=O)NC(C)c1ccccc1)C(C)c1c[nH]c(=O)c2c(F)c(F)ccc12
InChIInChI=1S/C22H23F2N3O2/c1-4-27(22(29)26-13(2)15-8-6-5-7-9-15)14(3)17-12-25-21(28)19-16(17)10-11-18(23)20(19)24/h5-14H,4H2,1-3H3,(H,25,28)(H,26,29)
InChIKeyUTESOFMFXDAWLY-UHFFFAOYSA-N
MW399.44 g/mol
LogP4.66
Rot. Bonds5

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

1-[1-(7,8-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-1-ethyl-3-(1-phenylethyl)urea (PubChem CID 154929382) has the molecular formula C22H23F2N3O2 and a molecular weight of 399.44 g/mol. Its IUPAC name is 1-[1-(7,8-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-1-ethyl-3-(1-phenylethyl)urea.

Molecular Properties

Compound Name1-[1-(7,8-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-1-ethyl-3-(1-phenylethyl)urea
PubChem CID154929382
Molecular FormulaC22H23F2N3O2
Molecular Weight399.44 g/mol
Exact Mass399.18
IUPAC Name1-[1-(7,8-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-1-ethyl-3-(1-phenylethyl)urea
SMILESCCN(C(=O)NC(C)c1ccccc1)C(C)c1c[nH]c(=O)c2c(F)c(F)ccc12
InChIInChI=1S/C22H23F2N3O2/c1-4-27(22(29)26-13(2)15-8-6-5-7-9-15)14(3)17-12-25-21(28)19-16(17)10-11-18(23)20(19)24/h5-14H,4H2,1-3H3,(H,25,28)(H,26,29)
InChIKeyUTESOFMFXDAWLY-UHFFFAOYSA-N
XLogP4.66
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

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Related Compounds

1-[1-(7,8-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-1-methyl-3-(2-phenylethyl)urea
CID 175200345
1-[(1S)-1-(7,8-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-3-(2,3-difluorophenyl)-1-methylurea
CID 151103497
7,8-difluoro-4-[1-(2-methylpropylamino)ethyl]-2H-isoquinolin-1-one
CID 151053603
1-[(1R)-1-(7,8-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-3-(4-fluoro-3-methylphenyl)-1-methylurea
CID 150968533
3-(3-chloro-4-fluorophenyl)-1-[(1S)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]-1-propylurea
CID 154929546
2-[[ethyl(propan-2-yl)carbamoyl]amino]-2-phenylacetic acid
CID 61193945
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-[(1S)-1-(6-fluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-1-[3-hydroxy-2-(hydroxymethyl)propyl]urea
CID 152626275
1-(cyclopropylmethyl)-3-[1-(3,4-difluorophenyl)ethyl]-1-(1-phenylethyl)urea
CID 86876537
1-ethyl-3-[1-(4-fluorophenyl)ethyl]-1-methylurea
CID 115603501
3,4,5-trifluoro-N-(1-phenylethyl)benzamide
CID 63188112
4-chloro-3-fluoro-N-methyl-N-[1-(1-oxo-2H-isoquinolin-4-yl)ethyl]benzamide
CID 169058791

Frequently Asked Questions

What is the IUPAC name of 1-[1-(7,8-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-1-ethyl-3-(1-phenylethyl)urea?
The IUPAC name of 1-[1-(7,8-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-1-ethyl-3-(1-phenylethyl)urea (CID 154929382) is 1-[1-(7,8-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-1-ethyl-3-(1-phenylethyl)urea.
What is the SMILES notation for 1-[1-(7,8-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-1-ethyl-3-(1-phenylethyl)urea?
The canonical SMILES for 1-[1-(7,8-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-1-ethyl-3-(1-phenylethyl)urea is CCN(C(=O)NC(C)c1ccccc1)C(C)c1c[nH]c(=O)c2c(F)c(F)ccc12.
What is the InChIKey of 1-[1-(7,8-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-1-ethyl-3-(1-phenylethyl)urea?
The InChIKey is UTESOFMFXDAWLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N3O2/c1-4-27(22(29)26-13(2)15-8-6-5-7-9-15)14(3)17-12-25-21(28)19-16(17)10-11-18(23)20(19)24/h5-14H,4H2,1-3H3,(H,25,28)(H,26,29).
What are the key properties of 1-[1-(7,8-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-1-ethyl-3-(1-phenylethyl)urea?
1-[1-(7,8-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-1-ethyl-3-(1-phenylethyl)urea has a molecular weight of 399.44 g/mol, XLogP of 4.66, 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-ethyl-3-(1-phenylethyl)urea is sourced from PubChem (CID 154929382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).