2-[4-(2,2-dimethylpropanoyl)-1,4-diazepan-1-yl]-5-fluorobenzonitrile

C17H22FN3O — CID 133355102

IUPAC2-[4-(2,2-dimethylpropanoyl)-1,4-diazepan-1-yl]-5-fluorobenzonitrile
SMILESCC(C)(C)C(=O)N1CCCN(c2ccc(F)cc2C#N)CC1
InChIInChI=1S/C17H22FN3O/c1-17(2,3)16(22)21-8-4-7-20(9-10-21)15-6-5-14(18)11-13(15)12-19/h5-6,11H,4,7-10H2,1-3H3
InChIKeyRZIVTBIMERXRQY-UHFFFAOYSA-N
MW303.38 g/mol
LogP2.78
Rot. Bonds1

About 2-[4-(2,2-dimethylpropanoyl)-1,4-diazepan-1-yl]-5-fluorobenzonitrile

2-[4-(2,2-dimethylpropanoyl)-1,4-diazepan-1-yl]-5-fluorobenzonitrile (PubChem CID 133355102) has the molecular formula C17H22FN3O and a molecular weight of 303.38 g/mol. Its IUPAC name is 2-[4-(2,2-dimethylpropanoyl)-1,4-diazepan-1-yl]-5-fluorobenzonitrile.

Molecular Properties

Compound Name2-[4-(2,2-dimethylpropanoyl)-1,4-diazepan-1-yl]-5-fluorobenzonitrile
PubChem CID133355102
Molecular FormulaC17H22FN3O
Molecular Weight303.38 g/mol
Exact Mass303.17
IUPAC Name2-[4-(2,2-dimethylpropanoyl)-1,4-diazepan-1-yl]-5-fluorobenzonitrile
SMILESCC(C)(C)C(=O)N1CCCN(c2ccc(F)cc2C#N)CC1
InChIInChI=1S/C17H22FN3O/c1-17(2,3)16(22)21-8-4-7-20(9-10-21)15-6-5-14(18)11-13(15)12-19/h5-6,11H,4,7-10H2,1-3H3
InChIKeyRZIVTBIMERXRQY-UHFFFAOYSA-N
XLogP2.78
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-acetyl-1,4-diazepan-1-yl)-5-fluorobenzonitrile
CID 63669215
2-(4-acetylpiperazin-1-yl)-5-fluorobenzonitrile
CID 63669542
2-[4-(2-cyano-4-fluorophenyl)-1,4-diazepan-1-yl]acetic acid
CID 63672554
5-fluoro-2-[4-(5-methylfuran-2-carbonyl)piperazin-1-yl]benzonitrile
CID 71996595
4-acetyl-2-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]benzonitrile
CID 133455861
tert-butyl 4-(4-chloro-2-cyanophenyl)-1,4-diazepane-1-carboxylate
CID 133285940
5-chloro-2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]benzonitrile
CID 133285774
5-fluoro-2-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]benzonitrile
CID 84596123
1-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 143462132
5-fluoro-2-(1-oxo-1,4-thiazinan-4-yl)benzonitrile
CID 63667343
2-[4-(2,3-dichlorobenzoyl)piperazin-1-yl]-5-fluorobenzonitrile
CID 133318009
2-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-5-(trifluoromethyl)benzonitrile
CID 133373548

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,2-dimethylpropanoyl)-1,4-diazepan-1-yl]-5-fluorobenzonitrile?
The IUPAC name of 2-[4-(2,2-dimethylpropanoyl)-1,4-diazepan-1-yl]-5-fluorobenzonitrile (CID 133355102) is 2-[4-(2,2-dimethylpropanoyl)-1,4-diazepan-1-yl]-5-fluorobenzonitrile.
What is the SMILES notation for 2-[4-(2,2-dimethylpropanoyl)-1,4-diazepan-1-yl]-5-fluorobenzonitrile?
The canonical SMILES for 2-[4-(2,2-dimethylpropanoyl)-1,4-diazepan-1-yl]-5-fluorobenzonitrile is CC(C)(C)C(=O)N1CCCN(c2ccc(F)cc2C#N)CC1.
What is the InChIKey of 2-[4-(2,2-dimethylpropanoyl)-1,4-diazepan-1-yl]-5-fluorobenzonitrile?
The InChIKey is RZIVTBIMERXRQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN3O/c1-17(2,3)16(22)21-8-4-7-20(9-10-21)15-6-5-14(18)11-13(15)12-19/h5-6,11H,4,7-10H2,1-3H3.
What are the key properties of 2-[4-(2,2-dimethylpropanoyl)-1,4-diazepan-1-yl]-5-fluorobenzonitrile?
2-[4-(2,2-dimethylpropanoyl)-1,4-diazepan-1-yl]-5-fluorobenzonitrile has a molecular weight of 303.38 g/mol, XLogP of 2.78, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,2-dimethylpropanoyl)-1,4-diazepan-1-yl]-5-fluorobenzonitrile is sourced from PubChem (CID 133355102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).