1-[(3-fluoro-4-methylphenyl)methyl]-1-methyl-3-[(2S)-1-(1-oxophthalazin-2-yl)propan-2-yl]urea

C21H23FN4O2 — CID 124733551

IUPAC1-[(3-fluoro-4-methylphenyl)methyl]-1-methyl-3-[(2S)-1-(1-oxophthalazin-2-yl)propan-2-yl]urea
SMILESCc1ccc(CN(C)C(=O)N[C@@H](C)Cn2ncc3ccccc3c2=O)cc1F
InChIInChI=1S/C21H23FN4O2/c1-14-8-9-16(10-19(14)22)13-25(3)21(28)24-15(2)12-26-20(27)18-7-5-4-6-17(18)11-23-26/h4-11,15H,12-13H2,1-3H3,(H,24,28)/t15-/m0/s1
InChIKeyLHHZPPZFJKYZHI-HNNXBMFYSA-N
MW382.44 g/mol
LogP3.07
Rot. Bonds5

About 1-[(3-fluoro-4-methylphenyl)methyl]-1-methyl-3-[(2S)-1-(1-oxophthalazin-2-yl)propan-2-yl]urea

1-[(3-fluoro-4-methylphenyl)methyl]-1-methyl-3-[(2S)-1-(1-oxophthalazin-2-yl)propan-2-yl]urea (PubChem CID 124733551) has the molecular formula C21H23FN4O2 and a molecular weight of 382.44 g/mol. Its IUPAC name is 1-[(3-fluoro-4-methylphenyl)methyl]-1-methyl-3-[(2S)-1-(1-oxophthalazin-2-yl)propan-2-yl]urea.

Molecular Properties

Compound Name1-[(3-fluoro-4-methylphenyl)methyl]-1-methyl-3-[(2S)-1-(1-oxophthalazin-2-yl)propan-2-yl]urea
PubChem CID124733551
Molecular FormulaC21H23FN4O2
Molecular Weight382.44 g/mol
Exact Mass382.18
IUPAC Name1-[(3-fluoro-4-methylphenyl)methyl]-1-methyl-3-[(2S)-1-(1-oxophthalazin-2-yl)propan-2-yl]urea
SMILESCc1ccc(CN(C)C(=O)N[C@@H](C)Cn2ncc3ccccc3c2=O)cc1F
InChIInChI=1S/C21H23FN4O2/c1-14-8-9-16(10-19(14)22)13-25(3)21(28)24-15(2)12-26-20(27)18-7-5-4-6-17(18)11-23-26/h4-11,15H,12-13H2,1-3H3,(H,24,28)/t15-/m0/s1
InChIKeyLHHZPPZFJKYZHI-HNNXBMFYSA-N
XLogP3.07
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluoro-4-methylphenyl)methyl]-1-methyl-3-[(2S)-1-(1-oxophthalazin-2-yl)propan-2-yl]urea?
The IUPAC name of 1-[(3-fluoro-4-methylphenyl)methyl]-1-methyl-3-[(2S)-1-(1-oxophthalazin-2-yl)propan-2-yl]urea (CID 124733551) is 1-[(3-fluoro-4-methylphenyl)methyl]-1-methyl-3-[(2S)-1-(1-oxophthalazin-2-yl)propan-2-yl]urea.
What is the SMILES notation for 1-[(3-fluoro-4-methylphenyl)methyl]-1-methyl-3-[(2S)-1-(1-oxophthalazin-2-yl)propan-2-yl]urea?
The canonical SMILES for 1-[(3-fluoro-4-methylphenyl)methyl]-1-methyl-3-[(2S)-1-(1-oxophthalazin-2-yl)propan-2-yl]urea is Cc1ccc(CN(C)C(=O)N[C@@H](C)Cn2ncc3ccccc3c2=O)cc1F.
What is the InChIKey of 1-[(3-fluoro-4-methylphenyl)methyl]-1-methyl-3-[(2S)-1-(1-oxophthalazin-2-yl)propan-2-yl]urea?
The InChIKey is LHHZPPZFJKYZHI-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H23FN4O2/c1-14-8-9-16(10-19(14)22)13-25(3)21(28)24-15(2)12-26-20(27)18-7-5-4-6-17(18)11-23-26/h4-11,15H,12-13H2,1-3H3,(H,24,28)/t15-/m0/s1.
What are the key properties of 1-[(3-fluoro-4-methylphenyl)methyl]-1-methyl-3-[(2S)-1-(1-oxophthalazin-2-yl)propan-2-yl]urea?
1-[(3-fluoro-4-methylphenyl)methyl]-1-methyl-3-[(2S)-1-(1-oxophthalazin-2-yl)propan-2-yl]urea has a molecular weight of 382.44 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluoro-4-methylphenyl)methyl]-1-methyl-3-[(2S)-1-(1-oxophthalazin-2-yl)propan-2-yl]urea is sourced from PubChem (CID 124733551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).