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

C21H22ClFN2O2 — CID 110359111

IUPAC1-[4-[2-(4-chlorophenyl)acetyl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)ethanone
SMILESO=C(Cc1ccc(F)cc1)N1CCCN(C(=O)Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H22ClFN2O2/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
InChIKeyDGHVYUROCLZPII-UHFFFAOYSA-N
MW388.87 g/mol
LogP3.33
Rot. Bonds4

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

1-[4-[2-(4-chlorophenyl)acetyl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)ethanone (PubChem CID 110359111) has the molecular formula C21H22ClFN2O2 and a molecular weight of 388.87 g/mol. Its IUPAC name is 1-[4-[2-(4-chlorophenyl)acetyl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)ethanone.

Molecular Properties

Compound Name1-[4-[2-(4-chlorophenyl)acetyl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)ethanone
PubChem CID110359111
Molecular FormulaC21H22ClFN2O2
Molecular Weight388.87 g/mol
Exact Mass388.14
IUPAC Name1-[4-[2-(4-chlorophenyl)acetyl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)ethanone
SMILESO=C(Cc1ccc(F)cc1)N1CCCN(C(=O)Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H22ClFN2O2/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
InChIKeyDGHVYUROCLZPII-UHFFFAOYSA-N
XLogP3.33
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.87
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-fluorophenyl)-1-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepan-1-yl]ethanone
CID 110798689
1-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 46100709
N-(4-chlorophenyl)-4-[2-(4-fluorophenyl)acetyl]piperazine-1-carboxamide
CID 38274940
1-[4-(2-aminoethyl)-1,4-diazepan-1-yl]-2-(4-fluorophenyl)ethanone
CID 43251745
N-[1-[2-(4-chlorophenyl)acetyl]piperidin-4-yl]-2-(4-fluorophenyl)acetamide
CID 108559477
2-(4-chlorophenyl)-1-[4-(3,5-difluorobenzoyl)piperazin-1-yl]ethanone
CID 86996657
1-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepan-1-yl]pentan-1-one
CID 110797192
2-(4-chlorophenyl)-1-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]ethanone
CID 110638356
4-[2-(4-chlorophenyl)acetyl]-N-propan-2-yl-1,4-diazepane-1-carboxamide
CID 110811573
2-(4-chlorophenyl)-2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]acetonitrile
CID 110350186
2-(4-chlorophenyl)-1-[4-(2,3,4-trifluorophenyl)piperazin-1-yl]ethanone
CID 113081149
1-[4-[2-(3,4-dimethoxyphenyl)acetyl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)ethanone
CID 108544494

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-chlorophenyl)acetyl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)ethanone?
The IUPAC name of 1-[4-[2-(4-chlorophenyl)acetyl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)ethanone (CID 110359111) is 1-[4-[2-(4-chlorophenyl)acetyl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)ethanone.
What is the SMILES notation for 1-[4-[2-(4-chlorophenyl)acetyl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)ethanone?
The canonical SMILES for 1-[4-[2-(4-chlorophenyl)acetyl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)ethanone is O=C(Cc1ccc(F)cc1)N1CCCN(C(=O)Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[4-[2-(4-chlorophenyl)acetyl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)ethanone?
The InChIKey is DGHVYUROCLZPII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN2O2/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 1-[4-[2-(4-chlorophenyl)acetyl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)ethanone?
1-[4-[2-(4-chlorophenyl)acetyl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)ethanone has a molecular weight of 388.87 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4-chlorophenyl)acetyl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)ethanone is sourced from PubChem (CID 110359111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).