3-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepane-1-carbonyl]benzonitrile

C21H20FN3O2 — CID 110798451

IUPAC3-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepane-1-carbonyl]benzonitrile
SMILESN#Cc1cccc(C(=O)N2CCCN(C(=O)Cc3cccc(F)c3)CC2)c1
InChIInChI=1S/C21H20FN3O2/c22-19-7-2-4-16(13-19)14-20(26)24-8-3-9-25(11-10-24)21(27)18-6-1-5-17(12-18)15-23/h1-2,4-7,12-13H,3,8-11,14H2
InChIKeyUCJVOFXFFBHOPV-UHFFFAOYSA-N
MW365.41 g/mol
LogP2.61
Rot. Bonds3

About 3-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepane-1-carbonyl]benzonitrile

3-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepane-1-carbonyl]benzonitrile (PubChem CID 110798451) has the molecular formula C21H20FN3O2 and a molecular weight of 365.41 g/mol. Its IUPAC name is 3-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepane-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name3-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepane-1-carbonyl]benzonitrile
PubChem CID110798451
Molecular FormulaC21H20FN3O2
Molecular Weight365.41 g/mol
Exact Mass365.15
IUPAC Name3-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepane-1-carbonyl]benzonitrile
SMILESN#Cc1cccc(C(=O)N2CCCN(C(=O)Cc3cccc(F)c3)CC2)c1
InChIInChI=1S/C21H20FN3O2/c22-19-7-2-4-16(13-19)14-20(26)24-8-3-9-25(11-10-24)21(27)18-6-1-5-17(12-18)15-23/h1-2,4-7,12-13H,3,8-11,14H2
InChIKeyUCJVOFXFFBHOPV-UHFFFAOYSA-N
XLogP2.61
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-[2-(2,3-dihydro-1H-inden-5-yl)acetyl]piperazine-1-carbonyl]benzonitrile
CID 110802458
3-[4-[2-(3-methoxyphenyl)acetyl]piperazine-1-carbonyl]benzonitrile
CID 48868562
3-[4-(2,4-difluorobenzoyl)-1,4-diazepane-1-carbonyl]benzonitrile
CID 110808161
2-(3,4-dimethylphenyl)-1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone
CID 110808116
2-(3-chlorophenyl)-1-[4-(3-fluorobenzoyl)piperazin-1-yl]ethanone
CID 110818175
3-(4-pentanoyl-1,4-diazepane-1-carbonyl)benzonitrile
CID 110797181
1-[4-(2-aminoacetyl)-1,4-diazepan-1-yl]-2-(3-fluorophenyl)ethanone
CID 119306834
3-(4-propanoylpiperazine-1-carbonyl)benzonitrile
CID 110817109
3-[4-(3-fluorophenyl)sulfonylpiperazine-1-carbonyl]benzonitrile
CID 4805711
[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-(3-fluorophenyl)methanone
CID 753113
2-(3-fluorophenyl)-1-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110809742
6-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepane-1-carbonyl]pyridine-2-carboxylic acid
CID 119182737

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepane-1-carbonyl]benzonitrile?
The IUPAC name of 3-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepane-1-carbonyl]benzonitrile (CID 110798451) is 3-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepane-1-carbonyl]benzonitrile.
What is the SMILES notation for 3-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepane-1-carbonyl]benzonitrile?
The canonical SMILES for 3-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepane-1-carbonyl]benzonitrile is N#Cc1cccc(C(=O)N2CCCN(C(=O)Cc3cccc(F)c3)CC2)c1.
What is the InChIKey of 3-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepane-1-carbonyl]benzonitrile?
The InChIKey is UCJVOFXFFBHOPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O2/c22-19-7-2-4-16(13-19)14-20(26)24-8-3-9-25(11-10-24)21(27)18-6-1-5-17(12-18)15-23/h1-2,4-7,12-13H,3,8-11,14H2.
What are the key properties of 3-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepane-1-carbonyl]benzonitrile?
3-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepane-1-carbonyl]benzonitrile has a molecular weight of 365.41 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepane-1-carbonyl]benzonitrile is sourced from PubChem (CID 110798451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).