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

C25H21ClFN3O2 — CID 137293344

IUPAC2-(7-chloro-4-phenoxy-1-piperidin-4-ylphthalazin-6-yl)-3-fluorophenol
SMILESOc1cccc(F)c1-c1cc2c(Oc3ccccc3)nnc(C3CCNCC3)c2cc1Cl
InChIInChI=1S/C25H21ClFN3O2/c26-20-14-17-18(13-19(20)23-21(27)7-4-8-22(23)31)25(32-16-5-2-1-3-6-16)30-29-24(17)15-9-11-28-12-10-15/h1-8,13-15,28,31H,9-12H2
InChIKeyMFKCBZAKDRZPKI-UHFFFAOYSA-N
MW449.91 g/mol
LogP6.05
Rot. Bonds4

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

2-(7-chloro-4-phenoxy-1-piperidin-4-ylphthalazin-6-yl)-3-fluorophenol (PubChem CID 137293344) has the molecular formula C25H21ClFN3O2 and a molecular weight of 449.91 g/mol. Its IUPAC name is 2-(7-chloro-4-phenoxy-1-piperidin-4-ylphthalazin-6-yl)-3-fluorophenol.

Molecular Properties

Compound Name2-(7-chloro-4-phenoxy-1-piperidin-4-ylphthalazin-6-yl)-3-fluorophenol
PubChem CID137293344
Molecular FormulaC25H21ClFN3O2
Molecular Weight449.91 g/mol
Exact Mass449.13
IUPAC Name2-(7-chloro-4-phenoxy-1-piperidin-4-ylphthalazin-6-yl)-3-fluorophenol
SMILESOc1cccc(F)c1-c1cc2c(Oc3ccccc3)nnc(C3CCNCC3)c2cc1Cl
InChIInChI=1S/C25H21ClFN3O2/c26-20-14-17-18(13-19(20)23-21(27)7-4-8-22(23)31)25(32-16-5-2-1-3-6-16)30-29-24(17)15-9-11-28-12-10-15/h1-8,13-15,28,31H,9-12H2
InChIKeyMFKCBZAKDRZPKI-UHFFFAOYSA-N
XLogP6.05
TPSA67.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.91
LogP ≤ 56.05
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-phenoxy-1-piperidin-4-ylphthalazin-6-yl)-3-fluorophenol?
The IUPAC name of 2-(7-chloro-4-phenoxy-1-piperidin-4-ylphthalazin-6-yl)-3-fluorophenol (CID 137293344) is 2-(7-chloro-4-phenoxy-1-piperidin-4-ylphthalazin-6-yl)-3-fluorophenol.
What is the SMILES notation for 2-(7-chloro-4-phenoxy-1-piperidin-4-ylphthalazin-6-yl)-3-fluorophenol?
The canonical SMILES for 2-(7-chloro-4-phenoxy-1-piperidin-4-ylphthalazin-6-yl)-3-fluorophenol is Oc1cccc(F)c1-c1cc2c(Oc3ccccc3)nnc(C3CCNCC3)c2cc1Cl.
What is the InChIKey of 2-(7-chloro-4-phenoxy-1-piperidin-4-ylphthalazin-6-yl)-3-fluorophenol?
The InChIKey is MFKCBZAKDRZPKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClFN3O2/c26-20-14-17-18(13-19(20)23-21(27)7-4-8-22(23)31)25(32-16-5-2-1-3-6-16)30-29-24(17)15-9-11-28-12-10-15/h1-8,13-15,28,31H,9-12H2.
What are the key properties of 2-(7-chloro-4-phenoxy-1-piperidin-4-ylphthalazin-6-yl)-3-fluorophenol?
2-(7-chloro-4-phenoxy-1-piperidin-4-ylphthalazin-6-yl)-3-fluorophenol has a molecular weight of 449.91 g/mol, XLogP of 6.05, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-chloro-4-phenoxy-1-piperidin-4-ylphthalazin-6-yl)-3-fluorophenol is sourced from PubChem (CID 137293344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).