4-[(4-fluorophenyl)methyl]-2-[1-[(4-fluorophenyl)methyl]azepan-1-ium-4-yl]phthalazin-1-one chloride

C28H28ClF2N3O — CID 110186247

IUPAC4-[(4-fluorophenyl)methyl]-2-[1-[(4-fluorophenyl)methyl]azepan-1-ium-4-yl]phthalazin-1-one chloride
SMILESO=c1c2ccccc2c(Cc2ccc(F)cc2)nn1C1CCC[NH+](Cc2ccc(F)cc2)CC1.[Cl-]
InChIInChI=1S/C28H27F2N3O.ClH/c29-22-11-7-20(8-12-22)18-27-25-5-1-2-6-26(25)28(34)33(31-27)24-4-3-16-32(17-15-24)19-21-9-13-23(30)14-10-21;/h1-2,5-14,24H,3-4,15-19H2;1H
InChIKeyLARRNCVITGSLBY-UHFFFAOYSA-N
MW496.00 g/mol
LogP1.08
Rot. Bonds5

About 4-[(4-fluorophenyl)methyl]-2-[1-[(4-fluorophenyl)methyl]azepan-1-ium-4-yl]phthalazin-1-one chloride

4-[(4-fluorophenyl)methyl]-2-[1-[(4-fluorophenyl)methyl]azepan-1-ium-4-yl]phthalazin-1-one chloride (PubChem CID 110186247) has the molecular formula C28H28ClF2N3O and a molecular weight of 496.00 g/mol. Its IUPAC name is 4-[(4-fluorophenyl)methyl]-2-[1-[(4-fluorophenyl)methyl]azepan-1-ium-4-yl]phthalazin-1-one chloride.

Molecular Properties

Compound Name4-[(4-fluorophenyl)methyl]-2-[1-[(4-fluorophenyl)methyl]azepan-1-ium-4-yl]phthalazin-1-one chloride
PubChem CID110186247
Molecular FormulaC28H28ClF2N3O
Molecular Weight496.00 g/mol
Exact Mass495.19
IUPAC Name4-[(4-fluorophenyl)methyl]-2-[1-[(4-fluorophenyl)methyl]azepan-1-ium-4-yl]phthalazin-1-one chloride
SMILESO=c1c2ccccc2c(Cc2ccc(F)cc2)nn1C1CCC[NH+](Cc2ccc(F)cc2)CC1.[Cl-]
InChIInChI=1S/C28H27F2N3O.ClH/c29-22-11-7-20(8-12-22)18-27-25-5-1-2-6-26(25)28(34)33(31-27)24-4-3-16-32(17-15-24)19-21-9-13-23(30)14-10-21;/h1-2,5-14,24H,3-4,15-19H2;1H
InChIKeyLARRNCVITGSLBY-UHFFFAOYSA-N
XLogP1.08
TPSA39.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.00
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-chlorophenyl)methyl]-2-[1-[3-(4-fluorophenyl)-3-oxopropyl]azepan-1-ium-4-yl]phthalazin-1-one chloride
CID 110187775
2-(azepan-1-ium-4-yl)-4-[(4-fluorophenyl)methyl]phthalazin-1-one chloride
CID 110188300
4-[(4-fluorophenyl)methyl]-2-[1-(2-hydroxyethyl)azepan-4-yl]phthalazin-1-one
CID 110187511
2-[1-[2-(4-fluorophenyl)ethyl]azepan-4-yl]-4-[(4-fluorophenyl)methyl]phthalazin-1-one;hydrochloride
CID 3066529
2-(1-benzylpiperidin-4-yl)-4-[(4-fluorophenyl)methyl]phthalazin-1-one
CID 3066501
4-[(4-fluorophenyl)methyl]-2-(1-prop-2-enylazepan-4-yl)phthalazin-1-one;hydrochloride
CID 3066443
4-[(4-fluorophenyl)methyl]-2-[1-[3-(2-fluorophenyl)propyl]azepan-4-yl]phthalazin-1-one
CID 3066493
2-(1-benzhydrylpiperidin-4-yl)-4-[(4-fluorophenyl)methyl]phthalazin-1-one
CID 110187182
4-[(4-chlorophenyl)methyl]-2-[1-[2-(4-fluorophenyl)ethyl]azepan-4-yl]phthalazin-1-one
CID 3066461
2-[8-(cyclohexylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-4-[(4-fluorophenyl)methyl]phthalazin-1-one
CID 3066510
4-[(4-chlorophenyl)methyl]-8-fluoro-2-(1-methylazepan-1-ium-4-yl)phthalazin-1-one chloride
CID 110187218
4-[(4-fluorophenyl)methyl]-2-[1-(2-phenylsulfanylethyl)piperidin-4-yl]phthalazin-1-one
CID 110187283

Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluorophenyl)methyl]-2-[1-[(4-fluorophenyl)methyl]azepan-1-ium-4-yl]phthalazin-1-one chloride?
The IUPAC name of 4-[(4-fluorophenyl)methyl]-2-[1-[(4-fluorophenyl)methyl]azepan-1-ium-4-yl]phthalazin-1-one chloride (CID 110186247) is 4-[(4-fluorophenyl)methyl]-2-[1-[(4-fluorophenyl)methyl]azepan-1-ium-4-yl]phthalazin-1-one chloride.
What is the SMILES notation for 4-[(4-fluorophenyl)methyl]-2-[1-[(4-fluorophenyl)methyl]azepan-1-ium-4-yl]phthalazin-1-one chloride?
The canonical SMILES for 4-[(4-fluorophenyl)methyl]-2-[1-[(4-fluorophenyl)methyl]azepan-1-ium-4-yl]phthalazin-1-one chloride is O=c1c2ccccc2c(Cc2ccc(F)cc2)nn1C1CCC[NH+](Cc2ccc(F)cc2)CC1.[Cl-].
What is the InChIKey of 4-[(4-fluorophenyl)methyl]-2-[1-[(4-fluorophenyl)methyl]azepan-1-ium-4-yl]phthalazin-1-one chloride?
The InChIKey is LARRNCVITGSLBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F2N3O.ClH/c29-22-11-7-20(8-12-22)18-27-25-5-1-2-6-26(25)28(34)33(31-27)24-4-3-16-32(17-15-24)19-21-9-13-23(30)14-10-21;/h1-2,5-14,24H,3-4,15-19H2;1H.
What are the key properties of 4-[(4-fluorophenyl)methyl]-2-[1-[(4-fluorophenyl)methyl]azepan-1-ium-4-yl]phthalazin-1-one chloride?
4-[(4-fluorophenyl)methyl]-2-[1-[(4-fluorophenyl)methyl]azepan-1-ium-4-yl]phthalazin-1-one chloride has a molecular weight of 496.00 g/mol, XLogP of 1.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluorophenyl)methyl]-2-[1-[(4-fluorophenyl)methyl]azepan-1-ium-4-yl]phthalazin-1-one chloride is sourced from PubChem (CID 110186247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).