4-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]quinoline-3-carbonitrile

C22H19FN4O — CID 133306262

IUPAC4-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]quinoline-3-carbonitrile
SMILESN#Cc1cnc2ccccc2c1N1CCCN(C(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C22H19FN4O/c23-18-6-3-5-16(13-18)22(28)27-10-4-9-26(11-12-27)21-17(14-24)15-25-20-8-2-1-7-19(20)21/h1-3,5-8,13,15H,4,9-12H2
InChIKeyUJMLJYNWNJZALV-UHFFFAOYSA-N
MW374.42 g/mol
LogP3.60
Rot. Bonds2

About 4-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]quinoline-3-carbonitrile

4-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]quinoline-3-carbonitrile (PubChem CID 133306262) has the molecular formula C22H19FN4O and a molecular weight of 374.42 g/mol. Its IUPAC name is 4-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]quinoline-3-carbonitrile
PubChem CID133306262
Molecular FormulaC22H19FN4O
Molecular Weight374.42 g/mol
Exact Mass374.15
IUPAC Name4-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]quinoline-3-carbonitrile
SMILESN#Cc1cnc2ccccc2c1N1CCCN(C(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C22H19FN4O/c23-18-6-3-5-16(13-18)22(28)27-10-4-9-26(11-12-27)21-17(14-24)15-25-20-8-2-1-7-19(20)21/h1-3,5-8,13,15H,4,9-12H2
InChIKeyUJMLJYNWNJZALV-UHFFFAOYSA-N
XLogP3.60
TPSA60.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-fluoro-4-[4-(3-fluorobenzoyl)piperazin-1-yl]-8-methylquinoline-3-carbonitrile
CID 133310198
5-chloro-2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]benzonitrile
CID 133285774
[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-(3-fluorophenyl)methanone
CID 753113
4-(4-methyl-1,4-diazepan-1-yl)quinoline-3-carbonitrile
CID 43669097
4-[4-(4-fluorophenyl)piperazin-1-yl]quinoline-3-carbonitrile
CID 78885767
6-chloro-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile
CID 133318930
6-fluoro-4-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-8-methylquinoline-3-carbonitrile
CID 133306222
6-chloro-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]quinoline-3-carbonitrile
CID 133316678
4-[4-(2-oxo-3H-1,3-benzoxazole-4-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile
CID 167759996
6-fluoro-4-[4-(3-methoxybenzoyl)piperazin-1-yl]-8-methylquinoline-3-carbonitrile
CID 133316583
(3-fluorophenyl)-[4-(4-pyrrolidin-1-ylphenyl)piperazin-1-yl]methanone
CID 113078904
4-(4-propyl-1,4-diazepan-1-yl)quinoline-3-carbonitrile
CID 133342726

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]quinoline-3-carbonitrile?
The IUPAC name of 4-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]quinoline-3-carbonitrile (CID 133306262) is 4-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]quinoline-3-carbonitrile.
What is the SMILES notation for 4-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]quinoline-3-carbonitrile?
The canonical SMILES for 4-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]quinoline-3-carbonitrile is N#Cc1cnc2ccccc2c1N1CCCN(C(=O)c2cccc(F)c2)CC1.
What is the InChIKey of 4-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]quinoline-3-carbonitrile?
The InChIKey is UJMLJYNWNJZALV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O/c23-18-6-3-5-16(13-18)22(28)27-10-4-9-26(11-12-27)21-17(14-24)15-25-20-8-2-1-7-19(20)21/h1-3,5-8,13,15H,4,9-12H2.
What are the key properties of 4-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]quinoline-3-carbonitrile?
4-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]quinoline-3-carbonitrile has a molecular weight of 374.42 g/mol, XLogP of 3.60, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]quinoline-3-carbonitrile is sourced from PubChem (CID 133306262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).