1-[(1R)-1-(6,7-difluoro-3-methyl-4-oxophthalazin-1-yl)ethyl]-1-(2-methylpropyl)-3-phenylurea

C22H24F2N4O2 — CID 169279173

IUPAC1-[(1R)-1-(6,7-difluoro-3-methyl-4-oxophthalazin-1-yl)ethyl]-1-(2-methylpropyl)-3-phenylurea
SMILESCC(C)CN(C(=O)Nc1ccccc1)[C@H](C)c1nn(C)c(=O)c2cc(F)c(F)cc12
InChIInChI=1S/C22H24F2N4O2/c1-13(2)12-28(22(30)25-15-8-6-5-7-9-15)14(3)20-16-10-18(23)19(24)11-17(16)21(29)27(4)26-20/h5-11,13-14H,12H2,1-4H3,(H,25,30)/t14-/m1/s1
InChIKeyUHNNPBNEFISTDX-CQSZACIVSA-N
MW414.46 g/mol
LogP4.46
Rot. Bonds5

About 1-[(1R)-1-(6,7-difluoro-3-methyl-4-oxophthalazin-1-yl)ethyl]-1-(2-methylpropyl)-3-phenylurea

1-[(1R)-1-(6,7-difluoro-3-methyl-4-oxophthalazin-1-yl)ethyl]-1-(2-methylpropyl)-3-phenylurea (PubChem CID 169279173) has the molecular formula C22H24F2N4O2 and a molecular weight of 414.46 g/mol. Its IUPAC name is 1-[(1R)-1-(6,7-difluoro-3-methyl-4-oxophthalazin-1-yl)ethyl]-1-(2-methylpropyl)-3-phenylurea.

Molecular Properties

Compound Name1-[(1R)-1-(6,7-difluoro-3-methyl-4-oxophthalazin-1-yl)ethyl]-1-(2-methylpropyl)-3-phenylurea
PubChem CID169279173
Molecular FormulaC22H24F2N4O2
Molecular Weight414.46 g/mol
Exact Mass414.19
IUPAC Name1-[(1R)-1-(6,7-difluoro-3-methyl-4-oxophthalazin-1-yl)ethyl]-1-(2-methylpropyl)-3-phenylurea
SMILESCC(C)CN(C(=O)Nc1ccccc1)[C@H](C)c1nn(C)c(=O)c2cc(F)c(F)cc12
InChIInChI=1S/C22H24F2N4O2/c1-13(2)12-28(22(30)25-15-8-6-5-7-9-15)14(3)20-16-10-18(23)19(24)11-17(16)21(29)27(4)26-20/h5-11,13-14H,12H2,1-4H3,(H,25,30)/t14-/m1/s1
InChIKeyUHNNPBNEFISTDX-CQSZACIVSA-N
XLogP4.46
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 54.46
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-[1-(6,7-difluoro-3-methyl-4-oxophthalazin-1-yl)ethyl]-3-(4-fluorophenyl)-1-methylurea
CID 169279009
1-[1-(6,8-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-3-(4-fluorophenyl)-1-(2-methylpropyl)urea
CID 150749204
1-benzyl-1-[1-(6-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-3-(4-methylsulfanylphenyl)urea
CID 42714098
(2S)-2-(3-methyl-4-oxophthalazin-1-yl)propanoic acid
CID 819376
1-[1-(6-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-3-(4-chlorophenyl)-1-ethylurea
CID 42711223
3-(3-fluorophenyl)-1-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(furan-2-ylmethyl)urea
CID 11670555
1-[1-(furan-2-yl)ethyl]-1-(furan-2-ylmethyl)-3-phenylurea
CID 3244728
1-[2-(dimethylamino)ethyl]-1-[1-(4-oxo-3-phenylquinazolin-2-yl)ethyl]-3-phenylurea
CID 42715578
1-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(2-methylpropyl)-3-[2-(trifluoromethyl)phenyl]urea
CID 42715532
N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]-2-[phenylcarbamoyl(propan-2-yl)amino]acetamide
CID 42732765
N-[1-(6-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-2-fluoro-N-(2-methylpropyl)benzamide
CID 42714026

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(6,7-difluoro-3-methyl-4-oxophthalazin-1-yl)ethyl]-1-(2-methylpropyl)-3-phenylurea?
The IUPAC name of 1-[(1R)-1-(6,7-difluoro-3-methyl-4-oxophthalazin-1-yl)ethyl]-1-(2-methylpropyl)-3-phenylurea (CID 169279173) is 1-[(1R)-1-(6,7-difluoro-3-methyl-4-oxophthalazin-1-yl)ethyl]-1-(2-methylpropyl)-3-phenylurea.
What is the SMILES notation for 1-[(1R)-1-(6,7-difluoro-3-methyl-4-oxophthalazin-1-yl)ethyl]-1-(2-methylpropyl)-3-phenylurea?
The canonical SMILES for 1-[(1R)-1-(6,7-difluoro-3-methyl-4-oxophthalazin-1-yl)ethyl]-1-(2-methylpropyl)-3-phenylurea is CC(C)CN(C(=O)Nc1ccccc1)[C@H](C)c1nn(C)c(=O)c2cc(F)c(F)cc12.
What is the InChIKey of 1-[(1R)-1-(6,7-difluoro-3-methyl-4-oxophthalazin-1-yl)ethyl]-1-(2-methylpropyl)-3-phenylurea?
The InChIKey is UHNNPBNEFISTDX-CQSZACIVSA-N. The full InChI is InChI=1S/C22H24F2N4O2/c1-13(2)12-28(22(30)25-15-8-6-5-7-9-15)14(3)20-16-10-18(23)19(24)11-17(16)21(29)27(4)26-20/h5-11,13-14H,12H2,1-4H3,(H,25,30)/t14-/m1/s1.
What are the key properties of 1-[(1R)-1-(6,7-difluoro-3-methyl-4-oxophthalazin-1-yl)ethyl]-1-(2-methylpropyl)-3-phenylurea?
1-[(1R)-1-(6,7-difluoro-3-methyl-4-oxophthalazin-1-yl)ethyl]-1-(2-methylpropyl)-3-phenylurea has a molecular weight of 414.46 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(6,7-difluoro-3-methyl-4-oxophthalazin-1-yl)ethyl]-1-(2-methylpropyl)-3-phenylurea is sourced from PubChem (CID 169279173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).