2-(3,4-dimethylphenyl)-1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone

C22H25FN2O2 — CID 110808116

IUPAC2-(3,4-dimethylphenyl)-1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone
SMILESCc1ccc(CC(=O)N2CCCN(C(=O)c3cccc(F)c3)CC2)cc1C
InChIInChI=1S/C22H25FN2O2/c1-16-7-8-18(13-17(16)2)14-21(26)24-9-4-10-25(12-11-24)22(27)19-5-3-6-20(23)15-19/h3,5-8,13,15H,4,9-12,14H2,1-2H3
InChIKeyRQWVALURHXKPLF-UHFFFAOYSA-N
MW368.45 g/mol
LogP3.36
Rot. Bonds3

About 2-(3,4-dimethylphenyl)-1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone

2-(3,4-dimethylphenyl)-1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 110808116) has the molecular formula C22H25FN2O2 and a molecular weight of 368.45 g/mol. Its IUPAC name is 2-(3,4-dimethylphenyl)-1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,4-dimethylphenyl)-1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone
PubChem CID110808116
Molecular FormulaC22H25FN2O2
Molecular Weight368.45 g/mol
Exact Mass368.19
IUPAC Name2-(3,4-dimethylphenyl)-1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone
SMILESCc1ccc(CC(=O)N2CCCN(C(=O)c3cccc(F)c3)CC2)cc1C
InChIInChI=1S/C22H25FN2O2/c1-16-7-8-18(13-17(16)2)14-21(26)24-9-4-10-25(12-11-24)22(27)19-5-3-6-20(23)15-19/h3,5-8,13,15H,4,9-12,14H2,1-2H3
InChIKeyRQWVALURHXKPLF-UHFFFAOYSA-N
XLogP3.36
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.45
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-(3-fluorophenyl)methanone
CID 753113
2-(3-chlorophenyl)-1-[4-(3-fluorobenzoyl)piperazin-1-yl]ethanone
CID 110818175
3-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepane-1-carbonyl]benzonitrile
CID 110798451
1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-2-(4-methylphenyl)ethanone
CID 38463044
2-(3,4-dimethylphenoxy)-1-[4-(3-fluorobenzoyl)piperazin-1-yl]ethanone
CID 32522055
[4-(aminomethyl)phenyl]-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]methanone;hydrochloride
CID 119282247
3-amino-1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride
CID 119282235
1-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 110365749
1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one
CID 110798353
1-[4-(3,4-dimethylphenyl)piperazin-1-yl]-2-(3-fluorophenyl)ethanone
CID 113075538
1-[4-(3-fluorobenzoyl)piperazin-1-yl]-2-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 110802364
methyl 4-[2-(3,4-dimethylphenyl)acetyl]-1,4-diazepane-1-carboxylate
CID 110808832

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylphenyl)-1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-(3,4-dimethylphenyl)-1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone (CID 110808116) is 2-(3,4-dimethylphenyl)-1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-(3,4-dimethylphenyl)-1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-(3,4-dimethylphenyl)-1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone is Cc1ccc(CC(=O)N2CCCN(C(=O)c3cccc(F)c3)CC2)cc1C.
What is the InChIKey of 2-(3,4-dimethylphenyl)-1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is RQWVALURHXKPLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2O2/c1-16-7-8-18(13-17(16)2)14-21(26)24-9-4-10-25(12-11-24)22(27)19-5-3-6-20(23)15-19/h3,5-8,13,15H,4,9-12,14H2,1-2H3.
What are the key properties of 2-(3,4-dimethylphenyl)-1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone?
2-(3,4-dimethylphenyl)-1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 368.45 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylphenyl)-1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 110808116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).