4-[(4-fluorophenyl)methyl]-2-(1-prop-2-enylazepan-4-yl)phthalazin-1-one;hydrochloride

C24H27ClFN3O — CID 3066443

IUPAC4-[(4-fluorophenyl)methyl]-2-(1-prop-2-enylazepan-4-yl)phthalazin-1-one;hydrochloride
SMILESC=CCN1CCCC(n2nc(Cc3ccc(F)cc3)c3ccccc3c2=O)CC1.Cl
InChIInChI=1S/C24H26FN3O.ClH/c1-2-14-27-15-5-6-20(13-16-27)28-24(29)22-8-4-3-7-21(22)23(26-28)17-18-9-11-19(25)12-10-18;/h2-4,7-12,20H,1,5-6,13-17H2;1H
InChIKeyWXOUCXBHYHOTRB-UHFFFAOYSA-N
MW427.95 g/mol
LogP4.76
Rot. Bonds5

About 4-[(4-fluorophenyl)methyl]-2-(1-prop-2-enylazepan-4-yl)phthalazin-1-one;hydrochloride

4-[(4-fluorophenyl)methyl]-2-(1-prop-2-enylazepan-4-yl)phthalazin-1-one;hydrochloride (PubChem CID 3066443) has the molecular formula C24H27ClFN3O and a molecular weight of 427.95 g/mol. Its IUPAC name is 4-[(4-fluorophenyl)methyl]-2-(1-prop-2-enylazepan-4-yl)phthalazin-1-one;hydrochloride.

Molecular Properties

Compound Name4-[(4-fluorophenyl)methyl]-2-(1-prop-2-enylazepan-4-yl)phthalazin-1-one;hydrochloride
PubChem CID3066443
Molecular FormulaC24H27ClFN3O
Molecular Weight427.95 g/mol
Exact Mass427.18
IUPAC Name4-[(4-fluorophenyl)methyl]-2-(1-prop-2-enylazepan-4-yl)phthalazin-1-one;hydrochloride
SMILESC=CCN1CCCC(n2nc(Cc3ccc(F)cc3)c3ccccc3c2=O)CC1.Cl
InChIInChI=1S/C24H26FN3O.ClH/c1-2-14-27-15-5-6-20(13-16-27)28-24(29)22-8-4-3-7-21(22)23(26-28)17-18-9-11-19(25)12-10-18;/h2-4,7-12,20H,1,5-6,13-17H2;1H
InChIKeyWXOUCXBHYHOTRB-UHFFFAOYSA-N
XLogP4.76
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.95
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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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-fluorophenyl)methyl]-2-[1-(2-hydroxyethyl)azepan-4-yl]phthalazin-1-one
CID 110187511
4-[(4-chlorophenyl)methyl]-2-[1-[2-(4-fluorophenyl)ethyl]azepan-4-yl]phthalazin-1-one
CID 3066461
2-(1-benzylpiperidin-4-yl)-4-[(4-fluorophenyl)methyl]phthalazin-1-one
CID 3066501
4-[(4-fluorophenyl)methyl]-2-[1-[3-(2-fluorophenyl)propyl]azepan-4-yl]phthalazin-1-one
CID 3066493
4-[(4-fluorophenyl)methyl]-2-[1-[2-[3-(trifluoromethyl)phenyl]ethyl]azepan-4-yl]phthalazin-1-one
CID 3066524
2-(azepan-1-ium-4-yl)-4-[(4-fluorophenyl)methyl]phthalazin-1-one chloride
CID 110188300
4-[(4-fluorophenyl)methyl]-2-[1-(2-phenylsulfanylethyl)piperidin-4-yl]phthalazin-1-one
CID 110187283
2-(1-benzhydrylpiperidin-4-yl)-4-[(4-fluorophenyl)methyl]phthalazin-1-one
CID 110187182
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
ethyl 3-[4-[4-[(4-fluorophenyl)methyl]-1-oxophthalazin-2-yl]piperidin-1-yl]propanoate
CID 110187573

Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluorophenyl)methyl]-2-(1-prop-2-enylazepan-4-yl)phthalazin-1-one;hydrochloride?
The IUPAC name of 4-[(4-fluorophenyl)methyl]-2-(1-prop-2-enylazepan-4-yl)phthalazin-1-one;hydrochloride (CID 3066443) is 4-[(4-fluorophenyl)methyl]-2-(1-prop-2-enylazepan-4-yl)phthalazin-1-one;hydrochloride.
What is the SMILES notation for 4-[(4-fluorophenyl)methyl]-2-(1-prop-2-enylazepan-4-yl)phthalazin-1-one;hydrochloride?
The canonical SMILES for 4-[(4-fluorophenyl)methyl]-2-(1-prop-2-enylazepan-4-yl)phthalazin-1-one;hydrochloride is C=CCN1CCCC(n2nc(Cc3ccc(F)cc3)c3ccccc3c2=O)CC1.Cl.
What is the InChIKey of 4-[(4-fluorophenyl)methyl]-2-(1-prop-2-enylazepan-4-yl)phthalazin-1-one;hydrochloride?
The InChIKey is WXOUCXBHYHOTRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN3O.ClH/c1-2-14-27-15-5-6-20(13-16-27)28-24(29)22-8-4-3-7-21(22)23(26-28)17-18-9-11-19(25)12-10-18;/h2-4,7-12,20H,1,5-6,13-17H2;1H.
What are the key properties of 4-[(4-fluorophenyl)methyl]-2-(1-prop-2-enylazepan-4-yl)phthalazin-1-one;hydrochloride?
4-[(4-fluorophenyl)methyl]-2-(1-prop-2-enylazepan-4-yl)phthalazin-1-one;hydrochloride has a molecular weight of 427.95 g/mol, XLogP of 4.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluorophenyl)methyl]-2-(1-prop-2-enylazepan-4-yl)phthalazin-1-one;hydrochloride is sourced from PubChem (CID 3066443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).