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

C25H21ClFN3O2 — CID 158777966

IUPAC2-(7-chloro-4-phenoxy-1-piperidin-1-ylphthalazin-6-yl)-3-fluorophenol
SMILESOc1cccc(F)c1-c1cc2c(Oc3ccccc3)nnc(N3CCCCC3)c2cc1Cl
InChIInChI=1S/C25H21ClFN3O2/c26-20-15-17-18(14-19(20)23-21(27)10-7-11-22(23)31)25(32-16-8-3-1-4-9-16)29-28-24(17)30-12-5-2-6-13-30/h1,3-4,7-11,14-15,31H,2,5-6,12-13H2
InChIKeyMTRSWDHBQDRIIH-UHFFFAOYSA-N
MW449.91 g/mol
LogP6.58
Rot. Bonds4

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

2-(7-chloro-4-phenoxy-1-piperidin-1-ylphthalazin-6-yl)-3-fluorophenol (PubChem CID 158777966) 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-1-ylphthalazin-6-yl)-3-fluorophenol.

Molecular Properties

Compound Name2-(7-chloro-4-phenoxy-1-piperidin-1-ylphthalazin-6-yl)-3-fluorophenol
PubChem CID158777966
Molecular FormulaC25H21ClFN3O2
Molecular Weight449.91 g/mol
Exact Mass449.13
IUPAC Name2-(7-chloro-4-phenoxy-1-piperidin-1-ylphthalazin-6-yl)-3-fluorophenol
SMILESOc1cccc(F)c1-c1cc2c(Oc3ccccc3)nnc(N3CCCCC3)c2cc1Cl
InChIInChI=1S/C25H21ClFN3O2/c26-20-15-17-18(14-19(20)23-21(27)10-7-11-22(23)31)25(32-16-8-3-1-4-9-16)29-28-24(17)30-12-5-2-6-13-30/h1,3-4,7-11,14-15,31H,2,5-6,12-13H2
InChIKeyMTRSWDHBQDRIIH-UHFFFAOYSA-N
XLogP6.58
TPSA58.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.91
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[7-Chloro-4-(2-ethylphenyl)-6-(2-fluoro-6-hydroxyphenyl)phthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one
CID 137297879
1-[4-[7-Chloro-6-(2-fluoro-6-hydroxyphenyl)-4-(2-propan-2-ylphenyl)phthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one
CID 137297890
1-[4-[7-Chloro-6-(2-fluoro-6-hydroxyphenyl)-4-(2-methylphenyl)phthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one
CID 137297869
1-[4-[7-Chloro-4-(2-cyclopropylphenyl)-6-(2-fluoro-6-hydroxyphenyl)phthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one
CID 137297899
1-[4-[7-Chloro-4-(2-chlorophenyl)-6-(2-fluoro-6-hydroxyphenyl)phthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one
CID 137297914
1-[4-[7-Chloro-6-(2-fluoro-6-hydroxyphenyl)-4-(2-methoxyphenyl)phthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one
CID 137297923
1-[4-[7-Chloro-6-(2-fluoro-6-hydroxyphenyl)-4-phenylphthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one
CID 137297909
1-[4-[7-Chloro-6-(2-fluoro-6-hydroxyphenyl)-4-phenylphthalazin-1-yl]piperazin-1-yl]propan-1-one
CID 145946108
1-[4-[7-Chloro-5-fluoro-6-(2-fluoro-6-hydroxyphenyl)-4-phenoxyphthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one
CID 137288873
2-(7-Chloro-4-piperidin-1-yl-1-piperidin-4-ylphthalazin-6-yl)-3-fluorophenol
CID 137293207
2-(7-Chloro-4-phenoxy-1-piperidin-4-ylphthalazin-6-yl)-3-fluorophenol
CID 137293344
1-[4-[4,7-Dichloro-6-(2-fluoro-6-hydroxyphenyl)phthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one
CID 137297866

Frequently Asked Questions

What is the IUPAC name of 2-(7-chloro-4-phenoxy-1-piperidin-1-ylphthalazin-6-yl)-3-fluorophenol?
The IUPAC name of 2-(7-chloro-4-phenoxy-1-piperidin-1-ylphthalazin-6-yl)-3-fluorophenol (CID 158777966) is 2-(7-chloro-4-phenoxy-1-piperidin-1-ylphthalazin-6-yl)-3-fluorophenol.
What is the SMILES notation for 2-(7-chloro-4-phenoxy-1-piperidin-1-ylphthalazin-6-yl)-3-fluorophenol?
The canonical SMILES for 2-(7-chloro-4-phenoxy-1-piperidin-1-ylphthalazin-6-yl)-3-fluorophenol is Oc1cccc(F)c1-c1cc2c(Oc3ccccc3)nnc(N3CCCCC3)c2cc1Cl.
What is the InChIKey of 2-(7-chloro-4-phenoxy-1-piperidin-1-ylphthalazin-6-yl)-3-fluorophenol?
The InChIKey is MTRSWDHBQDRIIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClFN3O2/c26-20-15-17-18(14-19(20)23-21(27)10-7-11-22(23)31)25(32-16-8-3-1-4-9-16)29-28-24(17)30-12-5-2-6-13-30/h1,3-4,7-11,14-15,31H,2,5-6,12-13H2.
What are the key properties of 2-(7-chloro-4-phenoxy-1-piperidin-1-ylphthalazin-6-yl)-3-fluorophenol?
2-(7-chloro-4-phenoxy-1-piperidin-1-ylphthalazin-6-yl)-3-fluorophenol has a molecular weight of 449.91 g/mol, XLogP of 6.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-chloro-4-phenoxy-1-piperidin-1-ylphthalazin-6-yl)-3-fluorophenol is sourced from PubChem (CID 158777966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).