5-chloro-2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]benzonitrile

C19H17ClFN3O — CID 133285774

IUPAC5-chloro-2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]benzonitrile
SMILESN#Cc1cc(Cl)ccc1N1CCCN(C(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C19H17ClFN3O/c20-16-5-6-18(15(11-16)13-22)23-7-2-8-24(10-9-23)19(25)14-3-1-4-17(21)12-14/h1,3-6,11-12H,2,7-10H2
InChIKeyCVNBHMKEAQLMBF-UHFFFAOYSA-N
MW357.82 g/mol
LogP3.70
Rot. Bonds2

About 5-chloro-2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]benzonitrile

5-chloro-2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]benzonitrile (PubChem CID 133285774) has the molecular formula C19H17ClFN3O and a molecular weight of 357.82 g/mol. Its IUPAC name is 5-chloro-2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]benzonitrile.

Molecular Properties

Compound Name5-chloro-2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]benzonitrile
PubChem CID133285774
Molecular FormulaC19H17ClFN3O
Molecular Weight357.82 g/mol
Exact Mass357.10
IUPAC Name5-chloro-2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]benzonitrile
SMILESN#Cc1cc(Cl)ccc1N1CCCN(C(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C19H17ClFN3O/c20-16-5-6-18(15(11-16)13-22)23-7-2-8-24(10-9-23)19(25)14-3-1-4-17(21)12-14/h1,3-6,11-12H,2,7-10H2
InChIKeyCVNBHMKEAQLMBF-UHFFFAOYSA-N
XLogP3.70
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.82
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-5-(trifluoromethyl)benzonitrile
CID 133360125
2-fluoro-6-[4-(3-fluorobenzoyl)piperazin-1-yl]benzonitrile
CID 38618980
[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-(3-fluorophenyl)methanone
CID 753113
4-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]quinoline-3-carbonitrile
CID 133306262
2-(4-acetyl-1,4-diazepan-1-yl)-5-fluorobenzonitrile
CID 63669215
tert-butyl 4-(4-chloro-2-cyanophenyl)-1,4-diazepane-1-carboxylate
CID 133285940
(3-fluorophenyl)-[4-(4-pyrrolidin-1-ylphenyl)piperazin-1-yl]methanone
CID 113078904
2-[4-(2,3-dichlorobenzoyl)piperazin-1-yl]-5-fluorobenzonitrile
CID 133318009
(3-fluorophenyl)-piperidin-1-ylmethanone
CID 963335
(3-fluorophenyl)-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 108545753
2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]acetonitrile
CID 78860879
2-[4-(2,2-dimethylpropanoyl)-1,4-diazepan-1-yl]-5-fluorobenzonitrile
CID 133355102

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]benzonitrile?
The IUPAC name of 5-chloro-2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]benzonitrile (CID 133285774) is 5-chloro-2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]benzonitrile.
What is the SMILES notation for 5-chloro-2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]benzonitrile?
The canonical SMILES for 5-chloro-2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]benzonitrile is N#Cc1cc(Cl)ccc1N1CCCN(C(=O)c2cccc(F)c2)CC1.
What is the InChIKey of 5-chloro-2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]benzonitrile?
The InChIKey is CVNBHMKEAQLMBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClFN3O/c20-16-5-6-18(15(11-16)13-22)23-7-2-8-24(10-9-23)19(25)14-3-1-4-17(21)12-14/h1,3-6,11-12H,2,7-10H2.
What are the key properties of 5-chloro-2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]benzonitrile?
5-chloro-2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]benzonitrile has a molecular weight of 357.82 g/mol, XLogP of 3.70, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]benzonitrile is sourced from PubChem (CID 133285774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).