1-[1-(6,7-difluoro-3-methyl-4-oxophthalazin-1-yl)ethyl]-3-(4-fluorophenyl)-1-(3-hydroxypropyl)urea

C21H21F3N4O3 — CID 169279125

IUPAC1-[1-(6,7-difluoro-3-methyl-4-oxophthalazin-1-yl)ethyl]-3-(4-fluorophenyl)-1-(3-hydroxypropyl)urea
SMILESCC(c1nn(C)c(=O)c2cc(F)c(F)cc12)N(CCCO)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C21H21F3N4O3/c1-12(19-15-10-17(23)18(24)11-16(15)20(30)27(2)26-19)28(8-3-9-29)21(31)25-14-6-4-13(22)5-7-14/h4-7,10-12,29H,3,8-9H2,1-2H3,(H,25,31)
InChIKeyJJJKGXLLNOOPEM-UHFFFAOYSA-N
MW434.42 g/mol
LogP3.33
Rot. Bonds6

About 1-[1-(6,7-difluoro-3-methyl-4-oxophthalazin-1-yl)ethyl]-3-(4-fluorophenyl)-1-(3-hydroxypropyl)urea

1-[1-(6,7-difluoro-3-methyl-4-oxophthalazin-1-yl)ethyl]-3-(4-fluorophenyl)-1-(3-hydroxypropyl)urea (PubChem CID 169279125) has the molecular formula C21H21F3N4O3 and a molecular weight of 434.42 g/mol. Its IUPAC name is 1-[1-(6,7-difluoro-3-methyl-4-oxophthalazin-1-yl)ethyl]-3-(4-fluorophenyl)-1-(3-hydroxypropyl)urea.

Molecular Properties

Compound Name1-[1-(6,7-difluoro-3-methyl-4-oxophthalazin-1-yl)ethyl]-3-(4-fluorophenyl)-1-(3-hydroxypropyl)urea
PubChem CID169279125
Molecular FormulaC21H21F3N4O3
Molecular Weight434.42 g/mol
Exact Mass434.16
IUPAC Name1-[1-(6,7-difluoro-3-methyl-4-oxophthalazin-1-yl)ethyl]-3-(4-fluorophenyl)-1-(3-hydroxypropyl)urea
SMILESCC(c1nn(C)c(=O)c2cc(F)c(F)cc12)N(CCCO)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C21H21F3N4O3/c1-12(19-15-10-17(23)18(24)11-16(15)20(30)27(2)26-19)28(8-3-9-29)21(31)25-14-6-4-13(22)5-7-14/h4-7,10-12,29H,3,8-9H2,1-2H3,(H,25,31)
InChIKeyJJJKGXLLNOOPEM-UHFFFAOYSA-N
XLogP3.33
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.42
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[1-(6,7-difluoro-3-methyl-4-oxophthalazin-1-yl)ethyl]-3-(4-fluorophenyl)-1-(3-hydroxypropyl)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-[1-(6,7-difluoro-3-methyl-4-oxophthalazin-1-yl)ethyl]-3-(4-fluorophenyl)-1-methylurea
CID 169279009
1-[(1R)-1-(6,7-difluoro-3-methyl-4-oxophthalazin-1-yl)ethyl]-1-(2-methylpropyl)-3-phenylurea
CID 169279173
1-[(1R)-1-(6-chloro-4-oxo-3H-phthalazin-1-yl)ethyl]-3-(4-fluorophenyl)-1-(3-hydroxypropyl)urea
CID 169279047
1-[1-(6,8-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-3-(4-fluorophenyl)-1-(2-methylpropyl)urea
CID 150749204
3-(4-fluorophenyl)-1-(2-hydroxypropyl)-1-propan-2-ylurea
CID 111112642
3-(3-chloro-4-fluorophenyl)-1-[(1R)-1-(6,7-difluoro-2-methyl-1-oxoisoquinolin-4-yl)ethyl]-1-methylurea
CID 150814722
1-butyl-3-(3-chloro-4-fluorophenyl)-1-[(1S)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]urea
CID 151577832
1-(3-aminopropyl)-3-(3-chloro-4-fluorophenyl)-1-[1-(1-oxo-2H-isoquinolin-4-yl)ethyl]urea
CID 151641819
1-(4-fluorophenyl)-3-[(3-methyl-4-oxophthalazin-1-yl)methyl]urea
CID 90490062
1-[1-(6-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-3-(4-chlorophenyl)-1-ethylurea
CID 42711223
2-[butan-2-yl-[(4-fluorophenyl)carbamoyl]amino]acetic acid
CID 60828601
3-(3-chloro-4-fluorophenyl)-1-[(1S)-1-(6-fluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-1-(2-sulfamoylethyl)urea
CID 151112269

Frequently Asked Questions

What is the IUPAC name of 1-[1-(6,7-difluoro-3-methyl-4-oxophthalazin-1-yl)ethyl]-3-(4-fluorophenyl)-1-(3-hydroxypropyl)urea?
The IUPAC name of 1-[1-(6,7-difluoro-3-methyl-4-oxophthalazin-1-yl)ethyl]-3-(4-fluorophenyl)-1-(3-hydroxypropyl)urea (CID 169279125) is 1-[1-(6,7-difluoro-3-methyl-4-oxophthalazin-1-yl)ethyl]-3-(4-fluorophenyl)-1-(3-hydroxypropyl)urea.
What is the SMILES notation for 1-[1-(6,7-difluoro-3-methyl-4-oxophthalazin-1-yl)ethyl]-3-(4-fluorophenyl)-1-(3-hydroxypropyl)urea?
The canonical SMILES for 1-[1-(6,7-difluoro-3-methyl-4-oxophthalazin-1-yl)ethyl]-3-(4-fluorophenyl)-1-(3-hydroxypropyl)urea is CC(c1nn(C)c(=O)c2cc(F)c(F)cc12)N(CCCO)C(=O)Nc1ccc(F)cc1.
What is the InChIKey of 1-[1-(6,7-difluoro-3-methyl-4-oxophthalazin-1-yl)ethyl]-3-(4-fluorophenyl)-1-(3-hydroxypropyl)urea?
The InChIKey is JJJKGXLLNOOPEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O3/c1-12(19-15-10-17(23)18(24)11-16(15)20(30)27(2)26-19)28(8-3-9-29)21(31)25-14-6-4-13(22)5-7-14/h4-7,10-12,29H,3,8-9H2,1-2H3,(H,25,31).
What are the key properties of 1-[1-(6,7-difluoro-3-methyl-4-oxophthalazin-1-yl)ethyl]-3-(4-fluorophenyl)-1-(3-hydroxypropyl)urea?
1-[1-(6,7-difluoro-3-methyl-4-oxophthalazin-1-yl)ethyl]-3-(4-fluorophenyl)-1-(3-hydroxypropyl)urea has a molecular weight of 434.42 g/mol, XLogP of 3.33, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(6,7-difluoro-3-methyl-4-oxophthalazin-1-yl)ethyl]-3-(4-fluorophenyl)-1-(3-hydroxypropyl)urea is sourced from PubChem (CID 169279125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).