1-(2,6-difluorophenyl)-3-[(4-oxo-1H-phthalazin-1-yl)methyl]urea

C16H12F2N4O2 — CID 78458209

IUPAC1-(2,6-difluorophenyl)-3-[(4-oxo-1H-phthalazin-1-yl)methyl]urea
SMILESO=C(NCC1N=NC(=O)c2ccccc21)Nc1c(F)cccc1F
InChIInChI=1S/C16H12F2N4O2/c17-11-6-3-7-12(18)14(11)20-16(24)19-8-13-9-4-1-2-5-10(9)15(23)22-21-13/h1-7,13H,8H2,(H2,19,20,24)
InChIKeyYTSMQNBFBLNLMC-UHFFFAOYSA-N
MW330.29 g/mol
LogP3.43
Rot. Bonds3

About 1-(2,6-difluorophenyl)-3-[(4-oxo-1H-phthalazin-1-yl)methyl]urea

1-(2,6-difluorophenyl)-3-[(4-oxo-1H-phthalazin-1-yl)methyl]urea (PubChem CID 78458209) has the molecular formula C16H12F2N4O2 and a molecular weight of 330.29 g/mol. Its IUPAC name is 1-(2,6-difluorophenyl)-3-[(4-oxo-1H-phthalazin-1-yl)methyl]urea.

Molecular Properties

Compound Name1-(2,6-difluorophenyl)-3-[(4-oxo-1H-phthalazin-1-yl)methyl]urea
PubChem CID78458209
Molecular FormulaC16H12F2N4O2
Molecular Weight330.29 g/mol
Exact Mass330.09
IUPAC Name1-(2,6-difluorophenyl)-3-[(4-oxo-1H-phthalazin-1-yl)methyl]urea
SMILESO=C(NCC1N=NC(=O)c2ccccc21)Nc1c(F)cccc1F
InChIInChI=1S/C16H12F2N4O2/c17-11-6-3-7-12(18)14(11)20-16(24)19-8-13-9-4-1-2-5-10(9)15(23)22-21-13/h1-7,13H,8H2,(H2,19,20,24)
InChIKeyYTSMQNBFBLNLMC-UHFFFAOYSA-N
XLogP3.43
TPSA82.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.29
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,6-difluorophenyl)-3-[(4-oxo-1H-phthalazin-1-yl)methyl]urea?
The IUPAC name of 1-(2,6-difluorophenyl)-3-[(4-oxo-1H-phthalazin-1-yl)methyl]urea (CID 78458209) is 1-(2,6-difluorophenyl)-3-[(4-oxo-1H-phthalazin-1-yl)methyl]urea.
What is the SMILES notation for 1-(2,6-difluorophenyl)-3-[(4-oxo-1H-phthalazin-1-yl)methyl]urea?
The canonical SMILES for 1-(2,6-difluorophenyl)-3-[(4-oxo-1H-phthalazin-1-yl)methyl]urea is O=C(NCC1N=NC(=O)c2ccccc21)Nc1c(F)cccc1F.
What is the InChIKey of 1-(2,6-difluorophenyl)-3-[(4-oxo-1H-phthalazin-1-yl)methyl]urea?
The InChIKey is YTSMQNBFBLNLMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F2N4O2/c17-11-6-3-7-12(18)14(11)20-16(24)19-8-13-9-4-1-2-5-10(9)15(23)22-21-13/h1-7,13H,8H2,(H2,19,20,24).
What are the key properties of 1-(2,6-difluorophenyl)-3-[(4-oxo-1H-phthalazin-1-yl)methyl]urea?
1-(2,6-difluorophenyl)-3-[(4-oxo-1H-phthalazin-1-yl)methyl]urea has a molecular weight of 330.29 g/mol, XLogP of 3.43, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-difluorophenyl)-3-[(4-oxo-1H-phthalazin-1-yl)methyl]urea is sourced from PubChem (CID 78458209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).