2-(1-methylazepan-4-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]phthalazin-1-one

C23H24F3N3O — CID 110187414

IUPAC2-(1-methylazepan-4-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]phthalazin-1-one
SMILESCN1CCCC(n2nc(Cc3ccc(C(F)(F)F)cc3)c3ccccc3c2=O)CC1
InChIInChI=1S/C23H24F3N3O/c1-28-13-4-5-18(12-14-28)29-22(30)20-7-3-2-6-19(20)21(27-29)15-16-8-10-17(11-9-16)23(24,25)26/h2-3,6-11,18H,4-5,12-15H2,1H3
InChIKeyKZDZWJIFCUCBLI-UHFFFAOYSA-N
MW415.46 g/mol
LogP4.66
Rot. Bonds3

About 2-(1-methylazepan-4-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]phthalazin-1-one

2-(1-methylazepan-4-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]phthalazin-1-one (PubChem CID 110187414) has the molecular formula C23H24F3N3O and a molecular weight of 415.46 g/mol. Its IUPAC name is 2-(1-methylazepan-4-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]phthalazin-1-one.

Molecular Properties

Compound Name2-(1-methylazepan-4-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]phthalazin-1-one
PubChem CID110187414
Molecular FormulaC23H24F3N3O
Molecular Weight415.46 g/mol
Exact Mass415.19
IUPAC Name2-(1-methylazepan-4-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]phthalazin-1-one
SMILESCN1CCCC(n2nc(Cc3ccc(C(F)(F)F)cc3)c3ccccc3c2=O)CC1
InChIInChI=1S/C23H24F3N3O/c1-28-13-4-5-18(12-14-28)29-22(30)20-7-3-2-6-19(20)21(27-29)15-16-8-10-17(11-9-16)23(24,25)26/h2-3,6-11,18H,4-5,12-15H2,1H3
InChIKeyKZDZWJIFCUCBLI-UHFFFAOYSA-N
XLogP4.66
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.46
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(4-fluorophenyl)methyl]-2-[1-[2-[3-(trifluoromethyl)phenyl]ethyl]azepan-4-yl]phthalazin-1-one
CID 3066524
2-(1-methylazepan-4-yl)-4-propylphthalazin-1-one
CID 110188591
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
4-[(2E,4E)-5-chloro-2-methylhexa-2,4-dienyl]-2-(1-methylazepan-4-yl)phthalazin-1-one
CID 167005630
4-[(4-fluorophenyl)methyl]-2-(1-prop-2-enylazepan-4-yl)phthalazin-1-one;hydrochloride
CID 3066443
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
2-[1-(4-aminobutyl)azepan-4-yl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one;hydrochloride
CID 67548733
2-(azepan-1-ium-4-yl)-4-[(4-fluorophenyl)methyl]phthalazin-1-one chloride
CID 110188300
2-(1-benzylpiperidin-4-yl)-4-[(4-fluorophenyl)methyl]phthalazin-1-one
CID 3066501
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 2-(1-methylazepan-4-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]phthalazin-1-one?
The IUPAC name of 2-(1-methylazepan-4-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]phthalazin-1-one (CID 110187414) is 2-(1-methylazepan-4-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]phthalazin-1-one.
What is the SMILES notation for 2-(1-methylazepan-4-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]phthalazin-1-one?
The canonical SMILES for 2-(1-methylazepan-4-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]phthalazin-1-one is CN1CCCC(n2nc(Cc3ccc(C(F)(F)F)cc3)c3ccccc3c2=O)CC1.
What is the InChIKey of 2-(1-methylazepan-4-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]phthalazin-1-one?
The InChIKey is KZDZWJIFCUCBLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N3O/c1-28-13-4-5-18(12-14-28)29-22(30)20-7-3-2-6-19(20)21(27-29)15-16-8-10-17(11-9-16)23(24,25)26/h2-3,6-11,18H,4-5,12-15H2,1H3.
What are the key properties of 2-(1-methylazepan-4-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]phthalazin-1-one?
2-(1-methylazepan-4-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]phthalazin-1-one has a molecular weight of 415.46 g/mol, XLogP of 4.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylazepan-4-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]phthalazin-1-one is sourced from PubChem (CID 110187414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).