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

C19H17F3N4O2 — CID 169279009

IUPAC1-[1-(6,7-difluoro-3-methyl-4-oxophthalazin-1-yl)ethyl]-3-(4-fluorophenyl)-1-methylurea
SMILESCC(c1nn(C)c(=O)c2cc(F)c(F)cc12)N(C)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C19H17F3N4O2/c1-10(25(2)19(28)23-12-6-4-11(20)5-7-12)17-13-8-15(21)16(22)9-14(13)18(27)26(3)24-17/h4-10H,1-3H3,(H,23,28)
InChIKeyVQUITAWSYFKTKD-UHFFFAOYSA-N
MW390.37 g/mol
LogP3.58
Rot. Bonds3

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

1-[1-(6,7-difluoro-3-methyl-4-oxophthalazin-1-yl)ethyl]-3-(4-fluorophenyl)-1-methylurea (PubChem CID 169279009) has the molecular formula C19H17F3N4O2 and a molecular weight of 390.37 g/mol. Its IUPAC name is 1-[1-(6,7-difluoro-3-methyl-4-oxophthalazin-1-yl)ethyl]-3-(4-fluorophenyl)-1-methylurea.

Molecular Properties

Compound Name1-[1-(6,7-difluoro-3-methyl-4-oxophthalazin-1-yl)ethyl]-3-(4-fluorophenyl)-1-methylurea
PubChem CID169279009
Molecular FormulaC19H17F3N4O2
Molecular Weight390.37 g/mol
Exact Mass390.13
IUPAC Name1-[1-(6,7-difluoro-3-methyl-4-oxophthalazin-1-yl)ethyl]-3-(4-fluorophenyl)-1-methylurea
SMILESCC(c1nn(C)c(=O)c2cc(F)c(F)cc12)N(C)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C19H17F3N4O2/c1-10(25(2)19(28)23-12-6-4-11(20)5-7-12)17-13-8-15(21)16(22)9-14(13)18(27)26(3)24-17/h4-10H,1-3H3,(H,23,28)
InChIKeyVQUITAWSYFKTKD-UHFFFAOYSA-N
XLogP3.58
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.37
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(6,7-difluoro-3-methyl-4-oxophthalazin-1-yl)ethyl]-3-(4-fluorophenyl)-1-(3-hydroxypropyl)urea
CID 169279125
1-[(1R)-1-(6,7-difluoro-3-methyl-4-oxophthalazin-1-yl)ethyl]-1-(2-methylpropyl)-3-phenylurea
CID 169279173
3-(3-chloro-4-fluorophenyl)-1-[(1R)-1-(6,7-difluoro-2-methyl-1-oxoisoquinolin-4-yl)ethyl]-1-methylurea
CID 150814722
3-(3-cyano-4-fluorophenyl)-1-[1-(6,7-difluoro-4-oxo-3H-phthalazin-1-yl)ethyl]-1-methylurea
CID 169279038
3-(2-chloro-4-pyridinyl)-1-[(1S)-1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-1-methylurea
CID 151981383
1-[1-(6-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-3-(4-methoxyphenyl)-1-methylurea
CID 42715226
1-(1-amino-1-hydroxyiminopropan-2-yl)-3-(4-fluorophenyl)-1-methylurea
CID 76928364
3-(4-fluorophenyl)-1-[(2R)-2-hydroxypropyl]-1-methylurea
CID 27209701
1-(4-fluorophenyl)-3-[(3-methyl-4-oxophthalazin-1-yl)methyl]urea
CID 90490062
1-[(1R)-1-(7,8-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-3-(4-fluoro-3-methylphenyl)-1-methylurea
CID 150968533
1-[1-(6,8-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-3-(4-fluorophenyl)-1-(2-methylpropyl)urea
CID 150749204
3-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-1-methyl-1-[1-(4-methylphenyl)ethyl]urea
CID 86993906

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-methylurea?
The IUPAC name of 1-[1-(6,7-difluoro-3-methyl-4-oxophthalazin-1-yl)ethyl]-3-(4-fluorophenyl)-1-methylurea (CID 169279009) is 1-[1-(6,7-difluoro-3-methyl-4-oxophthalazin-1-yl)ethyl]-3-(4-fluorophenyl)-1-methylurea.
What is the SMILES notation for 1-[1-(6,7-difluoro-3-methyl-4-oxophthalazin-1-yl)ethyl]-3-(4-fluorophenyl)-1-methylurea?
The canonical SMILES for 1-[1-(6,7-difluoro-3-methyl-4-oxophthalazin-1-yl)ethyl]-3-(4-fluorophenyl)-1-methylurea is CC(c1nn(C)c(=O)c2cc(F)c(F)cc12)N(C)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-methylurea?
The InChIKey is VQUITAWSYFKTKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N4O2/c1-10(25(2)19(28)23-12-6-4-11(20)5-7-12)17-13-8-15(21)16(22)9-14(13)18(27)26(3)24-17/h4-10H,1-3H3,(H,23,28).
What are the key properties of 1-[1-(6,7-difluoro-3-methyl-4-oxophthalazin-1-yl)ethyl]-3-(4-fluorophenyl)-1-methylurea?
1-[1-(6,7-difluoro-3-methyl-4-oxophthalazin-1-yl)ethyl]-3-(4-fluorophenyl)-1-methylurea has a molecular weight of 390.37 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 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-methylurea is sourced from PubChem (CID 169279009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).