4-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]quinoline-2-carbonitrile

C22H19FN4O — CID 133306230

IUPAC4-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]quinoline-2-carbonitrile
SMILESN#Cc1cc(N2CCCN(C(=O)c3ccc(F)cc3)CC2)c2ccccc2n1
InChIInChI=1S/C22H19FN4O/c23-17-8-6-16(7-9-17)22(28)27-11-3-10-26(12-13-27)21-14-18(15-24)25-20-5-2-1-4-19(20)21/h1-2,4-9,14H,3,10-13H2
InChIKeyIQXMSNRPHDPHHM-UHFFFAOYSA-N
MW374.42 g/mol
LogP3.60
Rot. Bonds2

About 4-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]quinoline-2-carbonitrile

4-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]quinoline-2-carbonitrile (PubChem CID 133306230) has the molecular formula C22H19FN4O and a molecular weight of 374.42 g/mol. Its IUPAC name is 4-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]quinoline-2-carbonitrile.

Molecular Properties

Compound Name4-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]quinoline-2-carbonitrile
PubChem CID133306230
Molecular FormulaC22H19FN4O
Molecular Weight374.42 g/mol
Exact Mass374.15
IUPAC Name4-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]quinoline-2-carbonitrile
SMILESN#Cc1cc(N2CCCN(C(=O)c3ccc(F)cc3)CC2)c2ccccc2n1
InChIInChI=1S/C22H19FN4O/c23-17-8-6-16(7-9-17)22(28)27-11-3-10-26(12-13-27)21-14-18(15-24)25-20-5-2-1-4-19(20)21/h1-2,4-9,14H,3,10-13H2
InChIKeyIQXMSNRPHDPHHM-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

4-[4-(4-chlorobenzoyl)piperazin-1-yl]quinoline-2-carbonitrile
CID 133316552
2-[4-(4-fluorobenzoyl)piperazin-1-yl]benzonitrile
CID 113080805
4-acetyl-2-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]benzonitrile
CID 133455861
4-[4-(2-methoxyacetyl)piperazin-1-yl]quinoline-2-carbonitrile
CID 133317978
(4-chlorophenyl)-[4-[2-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]methanone
CID 2822624
4-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]quinoline-3-carbonitrile
CID 133306262
(4-fluorophenyl)-[4-(3-phenylquinoxalin-2-yl)piperazin-1-yl]methanone
CID 46093007
3-fluoro-4-[4-(4-fluorobenzoyl)piperazin-1-yl]benzonitrile
CID 822324
2-(4-acetyl-1,4-diazepan-1-yl)-5-fluorobenzonitrile
CID 63669215
[4-[4-(dimethylamino)quinazolin-2-yl]piperazin-1-yl]-(4-fluorophenyl)methanone
CID 146092204
4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxylic acid
CID 67493364
(4-fluorophenyl)-[4-(5-phenyl-1,2,4-oxadiazol-3-yl)-1,4-diazepan-1-yl]methanone
CID 133481811

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]quinoline-2-carbonitrile?
The IUPAC name of 4-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]quinoline-2-carbonitrile (CID 133306230) is 4-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]quinoline-2-carbonitrile.
What is the SMILES notation for 4-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]quinoline-2-carbonitrile?
The canonical SMILES for 4-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]quinoline-2-carbonitrile is N#Cc1cc(N2CCCN(C(=O)c3ccc(F)cc3)CC2)c2ccccc2n1.
What is the InChIKey of 4-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]quinoline-2-carbonitrile?
The InChIKey is IQXMSNRPHDPHHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O/c23-17-8-6-16(7-9-17)22(28)27-11-3-10-26(12-13-27)21-14-18(15-24)25-20-5-2-1-4-19(20)21/h1-2,4-9,14H,3,10-13H2.
What are the key properties of 4-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]quinoline-2-carbonitrile?
4-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]quinoline-2-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-(4-fluorobenzoyl)-1,4-diazepan-1-yl]quinoline-2-carbonitrile is sourced from PubChem (CID 133306230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).