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

C22H26FN3O2 — CID 108544487

IUPAC1-[4-[4-(dimethylamino)benzoyl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)ethanone
SMILESCN(C)c1ccc(C(=O)N2CCCN(C(=O)Cc3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C22H26FN3O2/c1-24(2)20-10-6-18(7-11-20)22(28)26-13-3-12-25(14-15-26)21(27)16-17-4-8-19(23)9-5-17/h4-11H,3,12-16H2,1-2H3
InChIKeyVHIPLABKKXLFBY-UHFFFAOYSA-N
MW383.47 g/mol
LogP2.81
Rot. Bonds4

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

1-[4-[4-(dimethylamino)benzoyl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)ethanone (PubChem CID 108544487) has the molecular formula C22H26FN3O2 and a molecular weight of 383.47 g/mol. Its IUPAC name is 1-[4-[4-(dimethylamino)benzoyl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)ethanone.

Molecular Properties

Compound Name1-[4-[4-(dimethylamino)benzoyl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)ethanone
PubChem CID108544487
Molecular FormulaC22H26FN3O2
Molecular Weight383.47 g/mol
Exact Mass383.20
IUPAC Name1-[4-[4-(dimethylamino)benzoyl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)ethanone
SMILESCN(C)c1ccc(C(=O)N2CCCN(C(=O)Cc3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C22H26FN3O2/c1-24(2)20-10-6-18(7-11-20)22(28)26-13-3-12-25(14-15-26)21(27)16-17-4-8-19(23)9-5-17/h4-11H,3,12-16H2,1-2H3
InChIKeyVHIPLABKKXLFBY-UHFFFAOYSA-N
XLogP2.81
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-chlorophenyl)-1-[4-[4-(dimethylamino)benzoyl]piperazin-1-yl]ethanone
CID 110365210
2-(4-fluorophenyl)-1-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepan-1-yl]ethanone
CID 110798689
1-[4-[4-(dimethylamino)benzoyl]-1,4-diazepan-1-yl]-2-(1H-pyrrol-2-yl)ethanone
CID 110816426
2-(4-fluorophenyl)-1-[4-(4-methoxybenzoyl)piperazin-1-yl]ethanone
CID 55574750
1-[4-[4-(dimethylamino)benzoyl]-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one
CID 110809465
[4-[4-(dimethylamino)benzoyl]piperazin-1-yl]-(4-ethylphenyl)methanone
CID 32770513
1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2-methylphenyl)ethanone
CID 110798390
1-[4-[2-(4-chlorophenyl)acetyl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)ethanone
CID 110359111
1-(azepan-1-yl)-2-[4-[4-(dimethylamino)benzoyl]piperazin-1-yl]ethanone
CID 35610437
1-[4-[4-[2-(4-fluorophenyl)acetyl]piperazine-1-carbonyl]phenyl]-3-propan-2-ylurea
CID 55851140
1-[4-(3,4-difluorobenzoyl)-1,4-diazepan-1-yl]-2-(4-methylphenyl)ethanone
CID 110798963
1-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepan-1-yl]pentan-1-one
CID 110797192

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(dimethylamino)benzoyl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)ethanone?
The IUPAC name of 1-[4-[4-(dimethylamino)benzoyl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)ethanone (CID 108544487) is 1-[4-[4-(dimethylamino)benzoyl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)ethanone.
What is the SMILES notation for 1-[4-[4-(dimethylamino)benzoyl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)ethanone?
The canonical SMILES for 1-[4-[4-(dimethylamino)benzoyl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)ethanone is CN(C)c1ccc(C(=O)N2CCCN(C(=O)Cc3ccc(F)cc3)CC2)cc1.
What is the InChIKey of 1-[4-[4-(dimethylamino)benzoyl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)ethanone?
The InChIKey is VHIPLABKKXLFBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O2/c1-24(2)20-10-6-18(7-11-20)22(28)26-13-3-12-25(14-15-26)21(27)16-17-4-8-19(23)9-5-17/h4-11H,3,12-16H2,1-2H3.
What are the key properties of 1-[4-[4-(dimethylamino)benzoyl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)ethanone?
1-[4-[4-(dimethylamino)benzoyl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)ethanone has a molecular weight of 383.47 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(dimethylamino)benzoyl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)ethanone is sourced from PubChem (CID 108544487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).