(3R)-1-(4-fluorobenzoyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]azepan-2-one

C24H28FN3O3 — CID 7777433

IUPAC(3R)-1-(4-fluorobenzoyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]azepan-2-one
SMILESCOc1ccccc1N1CCN([C@@H]2CCCCN(C(=O)c3ccc(F)cc3)C2=O)CC1
InChIInChI=1S/C24H28FN3O3/c1-31-22-8-3-2-6-20(22)26-14-16-27(17-15-26)21-7-4-5-13-28(24(21)30)23(29)18-9-11-19(25)12-10-18/h2-3,6,8-12,21H,4-5,7,13-17H2,1H3/t21-/m1/s1
InChIKeyKUJFZBPRAKJRGS-OAQYLSRUSA-N
MW425.50 g/mol
LogP3.18
Rot. Bonds4

About (3R)-1-(4-fluorobenzoyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]azepan-2-one

(3R)-1-(4-fluorobenzoyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]azepan-2-one (PubChem CID 7777433) has the molecular formula C24H28FN3O3 and a molecular weight of 425.50 g/mol. Its IUPAC name is (3R)-1-(4-fluorobenzoyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]azepan-2-one.

Molecular Properties

Compound Name(3R)-1-(4-fluorobenzoyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]azepan-2-one
PubChem CID7777433
Molecular FormulaC24H28FN3O3
Molecular Weight425.50 g/mol
Exact Mass425.21
IUPAC Name(3R)-1-(4-fluorobenzoyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]azepan-2-one
SMILESCOc1ccccc1N1CCN([C@@H]2CCCCN(C(=O)c3ccc(F)cc3)C2=O)CC1
InChIInChI=1S/C24H28FN3O3/c1-31-22-8-3-2-6-20(22)26-14-16-27(17-15-26)21-7-4-5-13-28(24(21)30)23(29)18-9-11-19(25)12-10-18/h2-3,6,8-12,21H,4-5,7,13-17H2,1H3/t21-/m1/s1
InChIKeyKUJFZBPRAKJRGS-OAQYLSRUSA-N
XLogP3.18
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.50
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-fluorophenyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone chloride
CID 53351715
(E)-1-cyclohexyl-3-[4-(2-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one
CID 110184594
cyclopentyl-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 4084330
3-chloro-1-(4-fluorobenzoyl)azepan-2-one
CID 3815001
(3R)-1-(2,4-difluorophenyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 2107844
1-[1-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid
CID 16583901
(3S)-1-(4-fluorobenzoyl)-3-phenylsulfanylazepan-2-one
CID 727706
(3R)-3-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(2-methylphenyl)pyrrolidine-2,5-dione
CID 2126419
1-(2-methoxyphenyl)-3-pyrrolidin-1-ylpyrrolidine-2,5-dione
CID 13220404
2-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-oxoazepan-1-yl]acetic acid
CID 136548680
1-(2-methoxyphenyl)-4-[(1R,2R)-2-methylcyclohexyl]piperazine
CID 124636506
1-(4-fluorophenyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]butane-1,4-dione
CID 9335653

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(4-fluorobenzoyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]azepan-2-one?
The IUPAC name of (3R)-1-(4-fluorobenzoyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]azepan-2-one (CID 7777433) is (3R)-1-(4-fluorobenzoyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]azepan-2-one.
What is the SMILES notation for (3R)-1-(4-fluorobenzoyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]azepan-2-one?
The canonical SMILES for (3R)-1-(4-fluorobenzoyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]azepan-2-one is COc1ccccc1N1CCN([C@@H]2CCCCN(C(=O)c3ccc(F)cc3)C2=O)CC1.
What is the InChIKey of (3R)-1-(4-fluorobenzoyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]azepan-2-one?
The InChIKey is KUJFZBPRAKJRGS-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H28FN3O3/c1-31-22-8-3-2-6-20(22)26-14-16-27(17-15-26)21-7-4-5-13-28(24(21)30)23(29)18-9-11-19(25)12-10-18/h2-3,6,8-12,21H,4-5,7,13-17H2,1H3/t21-/m1/s1.
What are the key properties of (3R)-1-(4-fluorobenzoyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]azepan-2-one?
(3R)-1-(4-fluorobenzoyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]azepan-2-one has a molecular weight of 425.50 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(4-fluorobenzoyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]azepan-2-one is sourced from PubChem (CID 7777433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).