1-(4-benzoyl-1,4-diazepan-1-yl)-3-(3-fluorophenyl)propan-1-one

C21H23FN2O2 — CID 110798188

IUPAC1-(4-benzoyl-1,4-diazepan-1-yl)-3-(3-fluorophenyl)propan-1-one
SMILESO=C(CCc1cccc(F)c1)N1CCCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C21H23FN2O2/c22-19-9-4-6-17(16-19)10-11-20(25)23-12-5-13-24(15-14-23)21(26)18-7-2-1-3-8-18/h1-4,6-9,16H,5,10-15H2
InChIKeyVLEDXJBPTWEVKV-UHFFFAOYSA-N
MW354.43 g/mol
LogP3.13
Rot. Bonds4

About 1-(4-benzoyl-1,4-diazepan-1-yl)-3-(3-fluorophenyl)propan-1-one

1-(4-benzoyl-1,4-diazepan-1-yl)-3-(3-fluorophenyl)propan-1-one (PubChem CID 110798188) has the molecular formula C21H23FN2O2 and a molecular weight of 354.43 g/mol. Its IUPAC name is 1-(4-benzoyl-1,4-diazepan-1-yl)-3-(3-fluorophenyl)propan-1-one.

Molecular Properties

Compound Name1-(4-benzoyl-1,4-diazepan-1-yl)-3-(3-fluorophenyl)propan-1-one
PubChem CID110798188
Molecular FormulaC21H23FN2O2
Molecular Weight354.43 g/mol
Exact Mass354.17
IUPAC Name1-(4-benzoyl-1,4-diazepan-1-yl)-3-(3-fluorophenyl)propan-1-one
SMILESO=C(CCc1cccc(F)c1)N1CCCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C21H23FN2O2/c22-19-9-4-6-17(16-19)10-11-20(25)23-12-5-13-24(15-14-23)21(26)18-7-2-1-3-8-18/h1-4,6-9,16H,5,10-15H2
InChIKeyVLEDXJBPTWEVKV-UHFFFAOYSA-N
XLogP3.13
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one
CID 110798353
1-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 110364923
4-[3-[4-(3-fluorobenzoyl)piperazin-1-yl]-3-oxopropyl]benzoic acid
CID 119184995
1-[4-(3-fluorobenzoyl)piperazin-1-yl]-3-(4-fluorophenyl)propan-1-one
CID 32523207
1-[4-[3-(3-fluorophenyl)propanoyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
CID 110797745
3-(3-fluorophenyl)-1-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]propan-1-one
CID 110670217
3-amino-1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride
CID 119282235
3-(3-fluorophenyl)-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 110797568
3-(3-fluorophenyl)-1-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]propan-1-one
CID 110604595
[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-(3-fluorophenyl)methanone
CID 753113
N-cyclopentyl-4-[3-(3-fluorophenyl)propanoyl]-1,4-diazepane-1-carboxamide
CID 110811802
1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-4-phenoxybutan-1-one
CID 108547017

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzoyl-1,4-diazepan-1-yl)-3-(3-fluorophenyl)propan-1-one?
The IUPAC name of 1-(4-benzoyl-1,4-diazepan-1-yl)-3-(3-fluorophenyl)propan-1-one (CID 110798188) is 1-(4-benzoyl-1,4-diazepan-1-yl)-3-(3-fluorophenyl)propan-1-one.
What is the SMILES notation for 1-(4-benzoyl-1,4-diazepan-1-yl)-3-(3-fluorophenyl)propan-1-one?
The canonical SMILES for 1-(4-benzoyl-1,4-diazepan-1-yl)-3-(3-fluorophenyl)propan-1-one is O=C(CCc1cccc(F)c1)N1CCCN(C(=O)c2ccccc2)CC1.
What is the InChIKey of 1-(4-benzoyl-1,4-diazepan-1-yl)-3-(3-fluorophenyl)propan-1-one?
The InChIKey is VLEDXJBPTWEVKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O2/c22-19-9-4-6-17(16-19)10-11-20(25)23-12-5-13-24(15-14-23)21(26)18-7-2-1-3-8-18/h1-4,6-9,16H,5,10-15H2.
What are the key properties of 1-(4-benzoyl-1,4-diazepan-1-yl)-3-(3-fluorophenyl)propan-1-one?
1-(4-benzoyl-1,4-diazepan-1-yl)-3-(3-fluorophenyl)propan-1-one has a molecular weight of 354.43 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzoyl-1,4-diazepan-1-yl)-3-(3-fluorophenyl)propan-1-one is sourced from PubChem (CID 110798188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).