1-[1-[(4-chloro-3-fluorophenyl)methyl]-4-oxo-3H-phthalazin-6-yl]-3-(4-methylphenyl)urea

C23H18ClFN4O2 — CID 10274743

IUPAC1-[1-[(4-chloro-3-fluorophenyl)methyl]-4-oxo-3H-phthalazin-6-yl]-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)Nc2ccc3c(Cc4ccc(Cl)c(F)c4)n[nH]c(=O)c3c2)cc1
InChIInChI=1S/C23H18ClFN4O2/c1-13-2-5-15(6-3-13)26-23(31)27-16-7-8-17-18(12-16)22(30)29-28-21(17)11-14-4-9-19(24)20(25)10-14/h2-10,12H,11H2,1H3,(H,29,30)(H2,26,27,31)
InChIKeyPKADDXZLCGVXIK-UHFFFAOYSA-N
MW436.87 g/mol
LogP5.26
Rot. Bonds4

About 1-[1-[(4-chloro-3-fluorophenyl)methyl]-4-oxo-3H-phthalazin-6-yl]-3-(4-methylphenyl)urea

1-[1-[(4-chloro-3-fluorophenyl)methyl]-4-oxo-3H-phthalazin-6-yl]-3-(4-methylphenyl)urea (PubChem CID 10274743) has the molecular formula C23H18ClFN4O2 and a molecular weight of 436.87 g/mol. Its IUPAC name is 1-[1-[(4-chloro-3-fluorophenyl)methyl]-4-oxo-3H-phthalazin-6-yl]-3-(4-methylphenyl)urea.

Molecular Properties

Compound Name1-[1-[(4-chloro-3-fluorophenyl)methyl]-4-oxo-3H-phthalazin-6-yl]-3-(4-methylphenyl)urea
PubChem CID10274743
Molecular FormulaC23H18ClFN4O2
Molecular Weight436.87 g/mol
Exact Mass436.11
IUPAC Name1-[1-[(4-chloro-3-fluorophenyl)methyl]-4-oxo-3H-phthalazin-6-yl]-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)Nc2ccc3c(Cc4ccc(Cl)c(F)c4)n[nH]c(=O)c3c2)cc1
InChIInChI=1S/C23H18ClFN4O2/c1-13-2-5-15(6-3-13)26-23(31)27-16-7-8-17-18(12-16)22(30)29-28-21(17)11-14-4-9-19(24)20(25)10-14/h2-10,12H,11H2,1H3,(H,29,30)(H2,26,27,31)
InChIKeyPKADDXZLCGVXIK-UHFFFAOYSA-N
XLogP5.26
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.87
LogP ≤ 55.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-chloro-3-fluorophenyl)methyl]-4-oxo-3H-phthalazin-6-yl]-3-(4-methylphenyl)urea?
The IUPAC name of 1-[1-[(4-chloro-3-fluorophenyl)methyl]-4-oxo-3H-phthalazin-6-yl]-3-(4-methylphenyl)urea (CID 10274743) is 1-[1-[(4-chloro-3-fluorophenyl)methyl]-4-oxo-3H-phthalazin-6-yl]-3-(4-methylphenyl)urea.
What is the SMILES notation for 1-[1-[(4-chloro-3-fluorophenyl)methyl]-4-oxo-3H-phthalazin-6-yl]-3-(4-methylphenyl)urea?
The canonical SMILES for 1-[1-[(4-chloro-3-fluorophenyl)methyl]-4-oxo-3H-phthalazin-6-yl]-3-(4-methylphenyl)urea is Cc1ccc(NC(=O)Nc2ccc3c(Cc4ccc(Cl)c(F)c4)n[nH]c(=O)c3c2)cc1.
What is the InChIKey of 1-[1-[(4-chloro-3-fluorophenyl)methyl]-4-oxo-3H-phthalazin-6-yl]-3-(4-methylphenyl)urea?
The InChIKey is PKADDXZLCGVXIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClFN4O2/c1-13-2-5-15(6-3-13)26-23(31)27-16-7-8-17-18(12-16)22(30)29-28-21(17)11-14-4-9-19(24)20(25)10-14/h2-10,12H,11H2,1H3,(H,29,30)(H2,26,27,31).
What are the key properties of 1-[1-[(4-chloro-3-fluorophenyl)methyl]-4-oxo-3H-phthalazin-6-yl]-3-(4-methylphenyl)urea?
1-[1-[(4-chloro-3-fluorophenyl)methyl]-4-oxo-3H-phthalazin-6-yl]-3-(4-methylphenyl)urea has a molecular weight of 436.87 g/mol, XLogP of 5.26, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-chloro-3-fluorophenyl)methyl]-4-oxo-3H-phthalazin-6-yl]-3-(4-methylphenyl)urea is sourced from PubChem (CID 10274743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).