4-[[3-[4-(1H-benzimidazol-2-yl)piperidine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one

C28H24FN5O2 — CID 164620249

IUPAC4-[[3-[4-(1H-benzimidazol-2-yl)piperidine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
SMILESO=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCC(c2nc3ccccc3[nH]2)CC1
InChIInChI=1S/C28H24FN5O2/c29-22-10-9-17(16-25-19-5-1-2-6-20(19)27(35)33-32-25)15-21(22)28(36)34-13-11-18(12-14-34)26-30-23-7-3-4-8-24(23)31-26/h1-10,15,18H,11-14,16H2,(H,30,31)(H,33,35)
InChIKeyVRCIPGDVYHLKJU-UHFFFAOYSA-N
MW481.53 g/mol
LogP4.55
Rot. Bonds4

About 4-[[3-[4-(1H-benzimidazol-2-yl)piperidine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one

4-[[3-[4-(1H-benzimidazol-2-yl)piperidine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one (PubChem CID 164620249) has the molecular formula C28H24FN5O2 and a molecular weight of 481.53 g/mol. Its IUPAC name is 4-[[3-[4-(1H-benzimidazol-2-yl)piperidine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[[3-[4-(1H-benzimidazol-2-yl)piperidine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
PubChem CID164620249
Molecular FormulaC28H24FN5O2
Molecular Weight481.53 g/mol
Exact Mass481.19
IUPAC Name4-[[3-[4-(1H-benzimidazol-2-yl)piperidine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
SMILESO=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCC(c2nc3ccccc3[nH]2)CC1
InChIInChI=1S/C28H24FN5O2/c29-22-10-9-17(16-25-19-5-1-2-6-20(19)27(35)33-32-25)15-21(22)28(36)34-13-11-18(12-14-34)26-30-23-7-3-4-8-24(23)31-26/h1-10,15,18H,11-14,16H2,(H,30,31)(H,33,35)
InChIKeyVRCIPGDVYHLKJU-UHFFFAOYSA-N
XLogP4.55
TPSA94.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.53
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[4-(1H-benzimidazol-2-yl)piperidine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[[3-[4-(1H-benzimidazol-2-yl)piperidine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one (CID 164620249) is 4-[[3-[4-(1H-benzimidazol-2-yl)piperidine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[[3-[4-(1H-benzimidazol-2-yl)piperidine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[[3-[4-(1H-benzimidazol-2-yl)piperidine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one is O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCC(c2nc3ccccc3[nH]2)CC1.
What is the InChIKey of 4-[[3-[4-(1H-benzimidazol-2-yl)piperidine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one?
The InChIKey is VRCIPGDVYHLKJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN5O2/c29-22-10-9-17(16-25-19-5-1-2-6-20(19)27(35)33-32-25)15-21(22)28(36)34-13-11-18(12-14-34)26-30-23-7-3-4-8-24(23)31-26/h1-10,15,18H,11-14,16H2,(H,30,31)(H,33,35).
What are the key properties of 4-[[3-[4-(1H-benzimidazol-2-yl)piperidine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one?
4-[[3-[4-(1H-benzimidazol-2-yl)piperidine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one has a molecular weight of 481.53 g/mol, XLogP of 4.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[4-(1H-benzimidazol-2-yl)piperidine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 164620249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).