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

C22H14ClF3N4O2 — CID 10204759

IUPAC1-[1-[(4-chloro-3-fluorophenyl)methyl]-4-oxo-3H-phthalazin-6-yl]-3-(2,4-difluorophenyl)urea
SMILESO=C(Nc1ccc2c(Cc3ccc(Cl)c(F)c3)n[nH]c(=O)c2c1)Nc1ccc(F)cc1F
InChIInChI=1S/C22H14ClF3N4O2/c23-16-5-1-11(7-17(16)25)8-20-14-4-3-13(10-15(14)21(31)30-29-20)27-22(32)28-19-6-2-12(24)9-18(19)26/h1-7,9-10H,8H2,(H,30,31)(H2,27,28,32)
InChIKeyDXNXFOQUZAEHMI-UHFFFAOYSA-N
MW458.83 g/mol
LogP5.23
Rot. Bonds4

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

1-[1-[(4-chloro-3-fluorophenyl)methyl]-4-oxo-3H-phthalazin-6-yl]-3-(2,4-difluorophenyl)urea (PubChem CID 10204759) has the molecular formula C22H14ClF3N4O2 and a molecular weight of 458.83 g/mol. Its IUPAC name is 1-[1-[(4-chloro-3-fluorophenyl)methyl]-4-oxo-3H-phthalazin-6-yl]-3-(2,4-difluorophenyl)urea.

Molecular Properties

Compound Name1-[1-[(4-chloro-3-fluorophenyl)methyl]-4-oxo-3H-phthalazin-6-yl]-3-(2,4-difluorophenyl)urea
PubChem CID10204759
Molecular FormulaC22H14ClF3N4O2
Molecular Weight458.83 g/mol
Exact Mass458.08
IUPAC Name1-[1-[(4-chloro-3-fluorophenyl)methyl]-4-oxo-3H-phthalazin-6-yl]-3-(2,4-difluorophenyl)urea
SMILESO=C(Nc1ccc2c(Cc3ccc(Cl)c(F)c3)n[nH]c(=O)c2c1)Nc1ccc(F)cc1F
InChIInChI=1S/C22H14ClF3N4O2/c23-16-5-1-11(7-17(16)25)8-20-14-4-3-13(10-15(14)21(31)30-29-20)27-22(32)28-19-6-2-12(24)9-18(19)26/h1-7,9-10H,8H2,(H,30,31)(H2,27,28,32)
InChIKeyDXNXFOQUZAEHMI-UHFFFAOYSA-N
XLogP5.23
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.83
LogP ≤ 55.23
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-(2,4-difluorophenyl)urea?
The IUPAC name of 1-[1-[(4-chloro-3-fluorophenyl)methyl]-4-oxo-3H-phthalazin-6-yl]-3-(2,4-difluorophenyl)urea (CID 10204759) is 1-[1-[(4-chloro-3-fluorophenyl)methyl]-4-oxo-3H-phthalazin-6-yl]-3-(2,4-difluorophenyl)urea.
What is the SMILES notation for 1-[1-[(4-chloro-3-fluorophenyl)methyl]-4-oxo-3H-phthalazin-6-yl]-3-(2,4-difluorophenyl)urea?
The canonical SMILES for 1-[1-[(4-chloro-3-fluorophenyl)methyl]-4-oxo-3H-phthalazin-6-yl]-3-(2,4-difluorophenyl)urea is O=C(Nc1ccc2c(Cc3ccc(Cl)c(F)c3)n[nH]c(=O)c2c1)Nc1ccc(F)cc1F.
What is the InChIKey of 1-[1-[(4-chloro-3-fluorophenyl)methyl]-4-oxo-3H-phthalazin-6-yl]-3-(2,4-difluorophenyl)urea?
The InChIKey is DXNXFOQUZAEHMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClF3N4O2/c23-16-5-1-11(7-17(16)25)8-20-14-4-3-13(10-15(14)21(31)30-29-20)27-22(32)28-19-6-2-12(24)9-18(19)26/h1-7,9-10H,8H2,(H,30,31)(H2,27,28,32).
What are the key properties of 1-[1-[(4-chloro-3-fluorophenyl)methyl]-4-oxo-3H-phthalazin-6-yl]-3-(2,4-difluorophenyl)urea?
1-[1-[(4-chloro-3-fluorophenyl)methyl]-4-oxo-3H-phthalazin-6-yl]-3-(2,4-difluorophenyl)urea has a molecular weight of 458.83 g/mol, XLogP of 5.23, 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-(2,4-difluorophenyl)urea is sourced from PubChem (CID 10204759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).