9-[2-(4-fluorophenoxy)acetyl]-2-[(4-fluorophenyl)methyl]-3,6,7,8,10,10a-hexahydropyrazino[1,2-a][1,4]diazepine-1,4-dione

C23H23F2N3O4 — CID 154579871

IUPAC9-[2-(4-fluorophenoxy)acetyl]-2-[(4-fluorophenyl)methyl]-3,6,7,8,10,10a-hexahydropyrazino[1,2-a][1,4]diazepine-1,4-dione
SMILESO=C(COc1ccc(F)cc1)N1CCCN2C(=O)CN(Cc3ccc(F)cc3)C(=O)C2C1
InChIInChI=1S/C23H23F2N3O4/c24-17-4-2-16(3-5-17)12-27-14-21(29)28-11-1-10-26(13-20(28)23(27)31)22(30)15-32-19-8-6-18(25)7-9-19/h2-9,20H,1,10-15H2
InChIKeyCAGUZZQXQKOCBG-UHFFFAOYSA-N
MW443.45 g/mol
LogP1.82
Rot. Bonds5

About 9-[2-(4-fluorophenoxy)acetyl]-2-[(4-fluorophenyl)methyl]-3,6,7,8,10,10a-hexahydropyrazino[1,2-a][1,4]diazepine-1,4-dione

9-[2-(4-fluorophenoxy)acetyl]-2-[(4-fluorophenyl)methyl]-3,6,7,8,10,10a-hexahydropyrazino[1,2-a][1,4]diazepine-1,4-dione (PubChem CID 154579871) has the molecular formula C23H23F2N3O4 and a molecular weight of 443.45 g/mol. Its IUPAC name is 9-[2-(4-fluorophenoxy)acetyl]-2-[(4-fluorophenyl)methyl]-3,6,7,8,10,10a-hexahydropyrazino[1,2-a][1,4]diazepine-1,4-dione.

Molecular Properties

Compound Name9-[2-(4-fluorophenoxy)acetyl]-2-[(4-fluorophenyl)methyl]-3,6,7,8,10,10a-hexahydropyrazino[1,2-a][1,4]diazepine-1,4-dione
PubChem CID154579871
Molecular FormulaC23H23F2N3O4
Molecular Weight443.45 g/mol
Exact Mass443.17
IUPAC Name9-[2-(4-fluorophenoxy)acetyl]-2-[(4-fluorophenyl)methyl]-3,6,7,8,10,10a-hexahydropyrazino[1,2-a][1,4]diazepine-1,4-dione
SMILESO=C(COc1ccc(F)cc1)N1CCCN2C(=O)CN(Cc3ccc(F)cc3)C(=O)C2C1
InChIInChI=1S/C23H23F2N3O4/c24-17-4-2-16(3-5-17)12-27-14-21(29)28-11-1-10-26(13-20(28)23(27)31)22(30)15-32-19-8-6-18(25)7-9-19/h2-9,20H,1,10-15H2
InChIKeyCAGUZZQXQKOCBG-UHFFFAOYSA-N
XLogP1.82
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.45
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 9-[2-(4-fluorophenoxy)acetyl]-2-[(4-fluorophenyl)methyl]-3,6,7,8,10,10a-hexahydropyrazino[1,2-a][1,4]diazepine-1,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4-fluorophenyl)methyl]-9-(2-pyridin-4-ylacetyl)-3,6,7,8,10,10a-hexahydropyrazino[1,2-a][1,4]diazepine-1,4-dione
CID 154579884
(9aS)-2-[2-(4-fluorophenoxy)acetyl]-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
CID 125166210
1-(azetidin-1-yl)-2-(4-fluorophenoxy)ethanone
CID 154828949
2-(4-fluorophenoxy)-1-[(3S)-3-methylpiperidin-1-yl]ethanone
CID 829809
2-(4-fluorophenoxy)-1-[3-(2-hydroxyethyl)piperidin-1-yl]ethanone
CID 62371982
2-(4-fluorophenoxy)-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone
CID 66291676
methyl 1-[2-(4-fluorophenoxy)acetyl]piperidine-3-carboxylate
CID 78918965
2-ethoxy-1-[4-[2-(4-fluorophenoxy)acetyl]-1,4-diazepan-1-yl]ethanone
CID 135093803
6-[1-[2-(4-fluorophenoxy)acetyl]piperidin-3-yl]-1H-pyrimidin-2-one
CID 110115179
2-(4-chlorophenoxy)-1-[4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]ethanone;dihydrochloride
CID 22264995
1-(azocan-1-yl)-2-[4-(4-fluorobenzoyl)phenoxy]ethanone
CID 55397362
1-(3,4-dimethylpiperazin-1-yl)-2-(4-fluorophenoxy)ethanone
CID 110707653

Frequently Asked Questions

What is the IUPAC name of 9-[2-(4-fluorophenoxy)acetyl]-2-[(4-fluorophenyl)methyl]-3,6,7,8,10,10a-hexahydropyrazino[1,2-a][1,4]diazepine-1,4-dione?
The IUPAC name of 9-[2-(4-fluorophenoxy)acetyl]-2-[(4-fluorophenyl)methyl]-3,6,7,8,10,10a-hexahydropyrazino[1,2-a][1,4]diazepine-1,4-dione (CID 154579871) is 9-[2-(4-fluorophenoxy)acetyl]-2-[(4-fluorophenyl)methyl]-3,6,7,8,10,10a-hexahydropyrazino[1,2-a][1,4]diazepine-1,4-dione.
What is the SMILES notation for 9-[2-(4-fluorophenoxy)acetyl]-2-[(4-fluorophenyl)methyl]-3,6,7,8,10,10a-hexahydropyrazino[1,2-a][1,4]diazepine-1,4-dione?
The canonical SMILES for 9-[2-(4-fluorophenoxy)acetyl]-2-[(4-fluorophenyl)methyl]-3,6,7,8,10,10a-hexahydropyrazino[1,2-a][1,4]diazepine-1,4-dione is O=C(COc1ccc(F)cc1)N1CCCN2C(=O)CN(Cc3ccc(F)cc3)C(=O)C2C1.
What is the InChIKey of 9-[2-(4-fluorophenoxy)acetyl]-2-[(4-fluorophenyl)methyl]-3,6,7,8,10,10a-hexahydropyrazino[1,2-a][1,4]diazepine-1,4-dione?
The InChIKey is CAGUZZQXQKOCBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N3O4/c24-17-4-2-16(3-5-17)12-27-14-21(29)28-11-1-10-26(13-20(28)23(27)31)22(30)15-32-19-8-6-18(25)7-9-19/h2-9,20H,1,10-15H2.
What are the key properties of 9-[2-(4-fluorophenoxy)acetyl]-2-[(4-fluorophenyl)methyl]-3,6,7,8,10,10a-hexahydropyrazino[1,2-a][1,4]diazepine-1,4-dione?
9-[2-(4-fluorophenoxy)acetyl]-2-[(4-fluorophenyl)methyl]-3,6,7,8,10,10a-hexahydropyrazino[1,2-a][1,4]diazepine-1,4-dione has a molecular weight of 443.45 g/mol, XLogP of 1.82, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(4-fluorophenoxy)acetyl]-2-[(4-fluorophenyl)methyl]-3,6,7,8,10,10a-hexahydropyrazino[1,2-a][1,4]diazepine-1,4-dione is sourced from PubChem (CID 154579871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).