4-[(4-fluorophenyl)methyl]-2-[1-[2-[3-(trifluoromethyl)phenyl]ethyl]azepan-4-yl]phthalazin-1-one

C30H29F4N3O — CID 3066524

IUPAC4-[(4-fluorophenyl)methyl]-2-[1-[2-[3-(trifluoromethyl)phenyl]ethyl]azepan-4-yl]phthalazin-1-one
SMILESO=c1c2ccccc2c(Cc2ccc(F)cc2)nn1C1CCCN(CCc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C30H29F4N3O/c31-24-12-10-22(11-13-24)20-28-26-8-1-2-9-27(26)29(38)37(35-28)25-7-4-16-36(18-15-25)17-14-21-5-3-6-23(19-21)30(32,33)34/h1-3,5-6,8-13,19,25H,4,7,14-18,20H2
InChIKeyAATWNLJMROIPCT-UHFFFAOYSA-N
MW523.57 g/mol
LogP6.41
Rot. Bonds6

About 4-[(4-fluorophenyl)methyl]-2-[1-[2-[3-(trifluoromethyl)phenyl]ethyl]azepan-4-yl]phthalazin-1-one

4-[(4-fluorophenyl)methyl]-2-[1-[2-[3-(trifluoromethyl)phenyl]ethyl]azepan-4-yl]phthalazin-1-one (PubChem CID 3066524) has the molecular formula C30H29F4N3O and a molecular weight of 523.57 g/mol. Its IUPAC name is 4-[(4-fluorophenyl)methyl]-2-[1-[2-[3-(trifluoromethyl)phenyl]ethyl]azepan-4-yl]phthalazin-1-one.

Molecular Properties

Compound Name4-[(4-fluorophenyl)methyl]-2-[1-[2-[3-(trifluoromethyl)phenyl]ethyl]azepan-4-yl]phthalazin-1-one
PubChem CID3066524
Molecular FormulaC30H29F4N3O
Molecular Weight523.57 g/mol
Exact Mass523.22
IUPAC Name4-[(4-fluorophenyl)methyl]-2-[1-[2-[3-(trifluoromethyl)phenyl]ethyl]azepan-4-yl]phthalazin-1-one
SMILESO=c1c2ccccc2c(Cc2ccc(F)cc2)nn1C1CCCN(CCc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C30H29F4N3O/c31-24-12-10-22(11-13-24)20-28-26-8-1-2-9-27(26)29(38)37(35-28)25-7-4-16-36(18-15-25)17-14-21-5-3-6-23(19-21)30(32,33)34/h1-3,5-6,8-13,19,25H,4,7,14-18,20H2
InChIKeyAATWNLJMROIPCT-UHFFFAOYSA-N
XLogP6.41
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.57
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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-(2-hydroxyethyl)azepan-4-yl]phthalazin-1-one
CID 110187511
4-[(4-fluorophenyl)methyl]-2-[1-[3-(2-fluorophenyl)propyl]azepan-4-yl]phthalazin-1-one
CID 3066493
2-(1-methylazepan-4-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]phthalazin-1-one
CID 110187414
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-phenylsulfanylethyl)piperidin-4-yl]phthalazin-1-one
CID 110187283
4-[(4-chlorophenyl)methyl]-2-[1-(3-phenylpropyl)azepan-4-yl]phthalazin-1-one;hydrochloride
CID 3066466
2-[1-(2-phenylethyl)azepan-4-yl]-4-(thiophen-2-ylmethyl)phthalazin-1-one
CID 110188391
ethyl 3-[4-[4-[(4-fluorophenyl)methyl]-1-oxophthalazin-2-yl]piperidin-1-yl]propanoate
CID 110187573
2-(1-benzhydrylpiperidin-4-yl)-4-[(4-fluorophenyl)methyl]phthalazin-1-one
CID 110187182

Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluorophenyl)methyl]-2-[1-[2-[3-(trifluoromethyl)phenyl]ethyl]azepan-4-yl]phthalazin-1-one?
The IUPAC name of 4-[(4-fluorophenyl)methyl]-2-[1-[2-[3-(trifluoromethyl)phenyl]ethyl]azepan-4-yl]phthalazin-1-one (CID 3066524) is 4-[(4-fluorophenyl)methyl]-2-[1-[2-[3-(trifluoromethyl)phenyl]ethyl]azepan-4-yl]phthalazin-1-one.
What is the SMILES notation for 4-[(4-fluorophenyl)methyl]-2-[1-[2-[3-(trifluoromethyl)phenyl]ethyl]azepan-4-yl]phthalazin-1-one?
The canonical SMILES for 4-[(4-fluorophenyl)methyl]-2-[1-[2-[3-(trifluoromethyl)phenyl]ethyl]azepan-4-yl]phthalazin-1-one is O=c1c2ccccc2c(Cc2ccc(F)cc2)nn1C1CCCN(CCc2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 4-[(4-fluorophenyl)methyl]-2-[1-[2-[3-(trifluoromethyl)phenyl]ethyl]azepan-4-yl]phthalazin-1-one?
The InChIKey is AATWNLJMROIPCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F4N3O/c31-24-12-10-22(11-13-24)20-28-26-8-1-2-9-27(26)29(38)37(35-28)25-7-4-16-36(18-15-25)17-14-21-5-3-6-23(19-21)30(32,33)34/h1-3,5-6,8-13,19,25H,4,7,14-18,20H2.
What are the key properties of 4-[(4-fluorophenyl)methyl]-2-[1-[2-[3-(trifluoromethyl)phenyl]ethyl]azepan-4-yl]phthalazin-1-one?
4-[(4-fluorophenyl)methyl]-2-[1-[2-[3-(trifluoromethyl)phenyl]ethyl]azepan-4-yl]phthalazin-1-one has a molecular weight of 523.57 g/mol, XLogP of 6.41, 6 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-[2-[3-(trifluoromethyl)phenyl]ethyl]azepan-4-yl]phthalazin-1-one is sourced from PubChem (CID 3066524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).