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

C23H26FN3O2 — CID 110187511

IUPAC4-[(4-fluorophenyl)methyl]-2-[1-(2-hydroxyethyl)azepan-4-yl]phthalazin-1-one
SMILESO=c1c2ccccc2c(Cc2ccc(F)cc2)nn1C1CCCN(CCO)CC1
InChIInChI=1S/C23H26FN3O2/c24-18-9-7-17(8-10-18)16-22-20-5-1-2-6-21(20)23(29)27(25-22)19-4-3-12-26(13-11-19)14-15-28/h1-2,5-10,19,28H,3-4,11-16H2
InChIKeySMGNAYPSGRTDJF-UHFFFAOYSA-N
MW395.48 g/mol
LogP3.15
Rot. Bonds5

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

4-[(4-fluorophenyl)methyl]-2-[1-(2-hydroxyethyl)azepan-4-yl]phthalazin-1-one (PubChem CID 110187511) has the molecular formula C23H26FN3O2 and a molecular weight of 395.48 g/mol. Its IUPAC name is 4-[(4-fluorophenyl)methyl]-2-[1-(2-hydroxyethyl)azepan-4-yl]phthalazin-1-one.

Molecular Properties

Compound Name4-[(4-fluorophenyl)methyl]-2-[1-(2-hydroxyethyl)azepan-4-yl]phthalazin-1-one
PubChem CID110187511
Molecular FormulaC23H26FN3O2
Molecular Weight395.48 g/mol
Exact Mass395.20
IUPAC Name4-[(4-fluorophenyl)methyl]-2-[1-(2-hydroxyethyl)azepan-4-yl]phthalazin-1-one
SMILESO=c1c2ccccc2c(Cc2ccc(F)cc2)nn1C1CCCN(CCO)CC1
InChIInChI=1S/C23H26FN3O2/c24-18-9-7-17(8-10-18)16-22-20-5-1-2-6-21(20)23(29)27(25-22)19-4-3-12-26(13-11-19)14-15-28/h1-2,5-10,19,28H,3-4,11-16H2
InChIKeySMGNAYPSGRTDJF-UHFFFAOYSA-N
XLogP3.15
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-[2-(4-fluorophenyl)ethyl]azepan-4-yl]-4-[(4-fluorophenyl)methyl]phthalazin-1-one;hydrochloride
CID 3066529
4-[(4-chlorophenyl)methyl]-2-[1-[2-(4-fluorophenyl)ethyl]azepan-4-yl]phthalazin-1-one
CID 3066461
4-[(4-fluorophenyl)methyl]-2-[1-[3-(2-fluorophenyl)propyl]azepan-4-yl]phthalazin-1-one
CID 3066493
4-[(4-fluorophenyl)methyl]-2-(1-prop-2-enylazepan-4-yl)phthalazin-1-one;hydrochloride
CID 3066443
2-(1-benzylpiperidin-4-yl)-4-[(4-fluorophenyl)methyl]phthalazin-1-one
CID 3066501
4-[(4-fluorophenyl)methyl]-2-[1-[2-[3-(trifluoromethyl)phenyl]ethyl]azepan-4-yl]phthalazin-1-one
CID 3066524
4-[(4-fluorophenyl)methyl]-2-[1-(2-phenylsulfanylethyl)piperidin-4-yl]phthalazin-1-one
CID 110187283
ethyl 3-[4-[4-[(4-fluorophenyl)methyl]-1-oxophthalazin-2-yl]piperidin-1-yl]propanoate
CID 110187573
4-[(4-chlorophenyl)methyl]-2-[1-(3-hydroxypropyl)piperidin-4-yl]phthalazin-1-one
CID 110187764
2-(azepan-1-ium-4-yl)-4-[(4-fluorophenyl)methyl]phthalazin-1-one chloride
CID 110188300
2-[1-(4-aminobutyl)azepan-4-yl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one;hydrochloride
CID 67548733
4-[(4-chlorophenyl)methyl]-2-[1-(3-phenylpropyl)azepan-4-yl]phthalazin-1-one;hydrochloride
CID 3066466

Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluorophenyl)methyl]-2-[1-(2-hydroxyethyl)azepan-4-yl]phthalazin-1-one?
The IUPAC name of 4-[(4-fluorophenyl)methyl]-2-[1-(2-hydroxyethyl)azepan-4-yl]phthalazin-1-one (CID 110187511) is 4-[(4-fluorophenyl)methyl]-2-[1-(2-hydroxyethyl)azepan-4-yl]phthalazin-1-one.
What is the SMILES notation for 4-[(4-fluorophenyl)methyl]-2-[1-(2-hydroxyethyl)azepan-4-yl]phthalazin-1-one?
The canonical SMILES for 4-[(4-fluorophenyl)methyl]-2-[1-(2-hydroxyethyl)azepan-4-yl]phthalazin-1-one is O=c1c2ccccc2c(Cc2ccc(F)cc2)nn1C1CCCN(CCO)CC1.
What is the InChIKey of 4-[(4-fluorophenyl)methyl]-2-[1-(2-hydroxyethyl)azepan-4-yl]phthalazin-1-one?
The InChIKey is SMGNAYPSGRTDJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O2/c24-18-9-7-17(8-10-18)16-22-20-5-1-2-6-21(20)23(29)27(25-22)19-4-3-12-26(13-11-19)14-15-28/h1-2,5-10,19,28H,3-4,11-16H2.
What are the key properties of 4-[(4-fluorophenyl)methyl]-2-[1-(2-hydroxyethyl)azepan-4-yl]phthalazin-1-one?
4-[(4-fluorophenyl)methyl]-2-[1-(2-hydroxyethyl)azepan-4-yl]phthalazin-1-one has a molecular weight of 395.48 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluorophenyl)methyl]-2-[1-(2-hydroxyethyl)azepan-4-yl]phthalazin-1-one is sourced from PubChem (CID 110187511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).