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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Related Compounds

1-phenyl-3-[[(2S)-1-(2-phenylbenzoyl)piperidin-2-yl]methyl]urea
CID 56673798
4-(4-Fluoro-benzoylamino)-piperidine-1-carboxylic acid (4-fluoro-phenyl)-amide
CID 24793495
1-Benzyl-3-(1-oxo-1,2-dihydroisoquinolin-6-yl)urea
CID 24863360
N-(2-Diethylamino-ethyl)-4-[3-(4-trifluoromethyl-phenyl)-ureido]-benzamide
CID 44394907
US10717708, Example 139
CID 129226622
US10717708, Example 174
CID 129226957
3-(4-fluoroanilino)-2H-isoquinolin-1-one
CID 2323972
10-oxo-N-phenyl-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-2-carboxamide
CID 24772716
1-[3-({3-[(3-Fluorophenyl)amino]-1-piperidinyl}carbonyl)phenyl]-2-imidazolidinone
CID 24816908
N-(3-(methylcarbamoyl)phenyl)-4-(2-(trifluoromethyl)benzoyl)piperazine-1-carboxamide
CID 44578173
(2S)-2-[(2,6-difluorophenyl)carbamoylamino]-N-[(E,3S)-6-oxo-1-phenylhept-4-en-3-yl]-3-phenylpropanamide
CID 168273098
4-(2-Methyl-benzoylamino)-piperidine-1-carboxylic acid (4-fluoro-phenyl)-amide
CID 24792391

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).