2-(4-fluorophenyl)-1-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepan-1-yl]ethanone

C21H22F2N2O2 — CID 110798689

IUPAC2-(4-fluorophenyl)-1-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepan-1-yl]ethanone
SMILESO=C(Cc1ccc(F)cc1)N1CCCN(C(=O)Cc2ccc(F)cc2)CC1
InChIInChI=1S/C21H22F2N2O2/c22-18-6-2-16(3-7-18)14-20(26)24-10-1-11-25(13-12-24)21(27)15-17-4-8-19(23)9-5-17/h2-9H,1,10-15H2
InChIKeyTYDMOVZFLACDIB-UHFFFAOYSA-N
MW372.42 g/mol
LogP2.81
Rot. Bonds4

About 2-(4-fluorophenyl)-1-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepan-1-yl]ethanone

2-(4-fluorophenyl)-1-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepan-1-yl]ethanone (PubChem CID 110798689) has the molecular formula C21H22F2N2O2 and a molecular weight of 372.42 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-1-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-fluorophenyl)-1-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepan-1-yl]ethanone
PubChem CID110798689
Molecular FormulaC21H22F2N2O2
Molecular Weight372.42 g/mol
Exact Mass372.16
IUPAC Name2-(4-fluorophenyl)-1-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepan-1-yl]ethanone
SMILESO=C(Cc1ccc(F)cc1)N1CCCN(C(=O)Cc2ccc(F)cc2)CC1
InChIInChI=1S/C21H22F2N2O2/c22-18-6-2-16(3-7-18)14-20(26)24-10-1-11-25(13-12-24)21(27)15-17-4-8-19(23)9-5-17/h2-9H,1,10-15H2
InChIKeyTYDMOVZFLACDIB-UHFFFAOYSA-N
XLogP2.81
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-[2-(4-chlorophenyl)acetyl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)ethanone
CID 110359111
1-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepan-1-yl]pentan-1-one
CID 110797192
1-[4-(2-aminoethyl)-1,4-diazepan-1-yl]-2-(4-fluorophenyl)ethanone
CID 43251745
1-[4-[2-(3,4-dimethoxyphenyl)acetyl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)ethanone
CID 108544494
4-[2-(4-fluorophenyl)acetyl]-N-propyl-1,4-diazepane-1-carboxamide
CID 110811568
N-cyclopentyl-4-[2-(4-fluorophenyl)acetyl]-1,4-diazepane-1-carboxamide
CID 110811571
1-(4-cyclopentylpiperazin-1-yl)-2-(4-fluorophenyl)ethanone
CID 110708885
1-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]-3-methylbutan-1-one
CID 110365702
methyl 4-[2-(4-fluorophenyl)acetyl]piperazine-1-carboxylate
CID 110365716
3-(4-fluorophenyl)-1-[4-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]propan-1-one
CID 110611368
2-(4-fluorophenyl)-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110797537
1-[4-[4-(dimethylamino)benzoyl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)ethanone
CID 108544487

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-1-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-(4-fluorophenyl)-1-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepan-1-yl]ethanone (CID 110798689) is 2-(4-fluorophenyl)-1-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-(4-fluorophenyl)-1-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-(4-fluorophenyl)-1-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepan-1-yl]ethanone is O=C(Cc1ccc(F)cc1)N1CCCN(C(=O)Cc2ccc(F)cc2)CC1.
What is the InChIKey of 2-(4-fluorophenyl)-1-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepan-1-yl]ethanone?
The InChIKey is TYDMOVZFLACDIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N2O2/c22-18-6-2-16(3-7-18)14-20(26)24-10-1-11-25(13-12-24)21(27)15-17-4-8-19(23)9-5-17/h2-9H,1,10-15H2.
What are the key properties of 2-(4-fluorophenyl)-1-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepan-1-yl]ethanone?
2-(4-fluorophenyl)-1-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 372.42 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-1-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 110798689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).