1-ethyl-3-[6-[2-fluoro-5-[(8-fluoro-4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-1H-benzimidazol-2-yl]urea

C25H20F2N6O2 — CID 145426159

IUPAC1-ethyl-3-[6-[2-fluoro-5-[(8-fluoro-4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-1H-benzimidazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2ccc(-c3cc(Cc4n[nH]c(=O)c5cccc(F)c45)ccc3F)cc2[nH]1
InChIInChI=1S/C25H20F2N6O2/c1-2-28-25(35)31-24-29-19-9-7-14(12-20(19)30-24)16-10-13(6-8-17(16)26)11-21-22-15(23(34)33-32-21)4-3-5-18(22)27/h3-10,12H,2,11H2,1H3,(H,33,34)(H3,28,29,30,31,35)
InChIKeyLXLQMCBWNSIKIX-UHFFFAOYSA-N
MW474.47 g/mol
LogP4.48
Rot. Bonds5

About 1-ethyl-3-[6-[2-fluoro-5-[(8-fluoro-4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-1H-benzimidazol-2-yl]urea

1-ethyl-3-[6-[2-fluoro-5-[(8-fluoro-4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-1H-benzimidazol-2-yl]urea (PubChem CID 145426159) has the molecular formula C25H20F2N6O2 and a molecular weight of 474.47 g/mol. Its IUPAC name is 1-ethyl-3-[6-[2-fluoro-5-[(8-fluoro-4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-1H-benzimidazol-2-yl]urea.

Molecular Properties

Compound Name1-ethyl-3-[6-[2-fluoro-5-[(8-fluoro-4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-1H-benzimidazol-2-yl]urea
PubChem CID145426159
Molecular FormulaC25H20F2N6O2
Molecular Weight474.47 g/mol
Exact Mass474.16
IUPAC Name1-ethyl-3-[6-[2-fluoro-5-[(8-fluoro-4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-1H-benzimidazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2ccc(-c3cc(Cc4n[nH]c(=O)c5cccc(F)c45)ccc3F)cc2[nH]1
InChIInChI=1S/C25H20F2N6O2/c1-2-28-25(35)31-24-29-19-9-7-14(12-20(19)30-24)16-10-13(6-8-17(16)26)11-21-22-15(23(34)33-32-21)4-3-5-18(22)27/h3-10,12H,2,11H2,1H3,(H,33,34)(H3,28,29,30,31,35)
InChIKeyLXLQMCBWNSIKIX-UHFFFAOYSA-N
XLogP4.48
TPSA115.56 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.47
LogP ≤ 54.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[6-[2-fluoro-5-[(8-fluoro-4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-1H-benzimidazol-2-yl]urea?
The IUPAC name of 1-ethyl-3-[6-[2-fluoro-5-[(8-fluoro-4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-1H-benzimidazol-2-yl]urea (CID 145426159) is 1-ethyl-3-[6-[2-fluoro-5-[(8-fluoro-4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-1H-benzimidazol-2-yl]urea.
What is the SMILES notation for 1-ethyl-3-[6-[2-fluoro-5-[(8-fluoro-4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-1H-benzimidazol-2-yl]urea?
The canonical SMILES for 1-ethyl-3-[6-[2-fluoro-5-[(8-fluoro-4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-1H-benzimidazol-2-yl]urea is CCNC(=O)Nc1nc2ccc(-c3cc(Cc4n[nH]c(=O)c5cccc(F)c45)ccc3F)cc2[nH]1.
What is the InChIKey of 1-ethyl-3-[6-[2-fluoro-5-[(8-fluoro-4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-1H-benzimidazol-2-yl]urea?
The InChIKey is LXLQMCBWNSIKIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F2N6O2/c1-2-28-25(35)31-24-29-19-9-7-14(12-20(19)30-24)16-10-13(6-8-17(16)26)11-21-22-15(23(34)33-32-21)4-3-5-18(22)27/h3-10,12H,2,11H2,1H3,(H,33,34)(H3,28,29,30,31,35).
What are the key properties of 1-ethyl-3-[6-[2-fluoro-5-[(8-fluoro-4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-1H-benzimidazol-2-yl]urea?
1-ethyl-3-[6-[2-fluoro-5-[(8-fluoro-4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-1H-benzimidazol-2-yl]urea has a molecular weight of 474.47 g/mol, XLogP of 4.48, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[6-[2-fluoro-5-[(8-fluoro-4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-1H-benzimidazol-2-yl]urea is sourced from PubChem (CID 145426159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).