2-(7-chloro-4-piperidin-1-yl-1-piperidin-4-ylphthalazin-6-yl)-3-fluorophenol

C24H26ClFN4O — CID 137293207

IUPAC2-(7-chloro-4-piperidin-1-yl-1-piperidin-4-ylphthalazin-6-yl)-3-fluorophenol
SMILESOc1cccc(F)c1-c1cc2c(N3CCCCC3)nnc(C3CCNCC3)c2cc1Cl
InChIInChI=1S/C24H26ClFN4O/c25-19-14-16-17(13-18(19)22-20(26)5-4-6-21(22)31)24(30-11-2-1-3-12-30)29-28-23(16)15-7-9-27-10-8-15/h4-6,13-15,27,31H,1-3,7-12H2
InChIKeyKQOIUYSHHIIQKT-UHFFFAOYSA-N
MW440.95 g/mol
LogP5.25
Rot. Bonds3

About 2-(7-chloro-4-piperidin-1-yl-1-piperidin-4-ylphthalazin-6-yl)-3-fluorophenol

2-(7-chloro-4-piperidin-1-yl-1-piperidin-4-ylphthalazin-6-yl)-3-fluorophenol (PubChem CID 137293207) has the molecular formula C24H26ClFN4O and a molecular weight of 440.95 g/mol. Its IUPAC name is 2-(7-chloro-4-piperidin-1-yl-1-piperidin-4-ylphthalazin-6-yl)-3-fluorophenol.

Molecular Properties

Compound Name2-(7-chloro-4-piperidin-1-yl-1-piperidin-4-ylphthalazin-6-yl)-3-fluorophenol
PubChem CID137293207
Molecular FormulaC24H26ClFN4O
Molecular Weight440.95 g/mol
Exact Mass440.18
IUPAC Name2-(7-chloro-4-piperidin-1-yl-1-piperidin-4-ylphthalazin-6-yl)-3-fluorophenol
SMILESOc1cccc(F)c1-c1cc2c(N3CCCCC3)nnc(C3CCNCC3)c2cc1Cl
InChIInChI=1S/C24H26ClFN4O/c25-19-14-16-17(13-18(19)22-20(26)5-4-6-21(22)31)24(30-11-2-1-3-12-30)29-28-23(16)15-7-9-27-10-8-15/h4-6,13-15,27,31H,1-3,7-12H2
InChIKeyKQOIUYSHHIIQKT-UHFFFAOYSA-N
XLogP5.25
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.95
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(7-chloro-4-piperidin-1-yl-1-piperidin-4-ylphthalazin-6-yl)-3-fluorophenol?
The IUPAC name of 2-(7-chloro-4-piperidin-1-yl-1-piperidin-4-ylphthalazin-6-yl)-3-fluorophenol (CID 137293207) is 2-(7-chloro-4-piperidin-1-yl-1-piperidin-4-ylphthalazin-6-yl)-3-fluorophenol.
What is the SMILES notation for 2-(7-chloro-4-piperidin-1-yl-1-piperidin-4-ylphthalazin-6-yl)-3-fluorophenol?
The canonical SMILES for 2-(7-chloro-4-piperidin-1-yl-1-piperidin-4-ylphthalazin-6-yl)-3-fluorophenol is Oc1cccc(F)c1-c1cc2c(N3CCCCC3)nnc(C3CCNCC3)c2cc1Cl.
What is the InChIKey of 2-(7-chloro-4-piperidin-1-yl-1-piperidin-4-ylphthalazin-6-yl)-3-fluorophenol?
The InChIKey is KQOIUYSHHIIQKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClFN4O/c25-19-14-16-17(13-18(19)22-20(26)5-4-6-21(22)31)24(30-11-2-1-3-12-30)29-28-23(16)15-7-9-27-10-8-15/h4-6,13-15,27,31H,1-3,7-12H2.
What are the key properties of 2-(7-chloro-4-piperidin-1-yl-1-piperidin-4-ylphthalazin-6-yl)-3-fluorophenol?
2-(7-chloro-4-piperidin-1-yl-1-piperidin-4-ylphthalazin-6-yl)-3-fluorophenol has a molecular weight of 440.95 g/mol, XLogP of 5.25, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-chloro-4-piperidin-1-yl-1-piperidin-4-ylphthalazin-6-yl)-3-fluorophenol is sourced from PubChem (CID 137293207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).