2-[4-(3-fluorobenzoyl)piperazin-1-yl]-6,7-dimethylquinoline-3-carbonitrile

C23H21FN4O — CID 1454324

IUPAC2-[4-(3-fluorobenzoyl)piperazin-1-yl]-6,7-dimethylquinoline-3-carbonitrile
SMILESCc1cc2cc(C#N)c(N3CCN(C(=O)c4cccc(F)c4)CC3)nc2cc1C
InChIInChI=1S/C23H21FN4O/c1-15-10-18-12-19(14-25)22(26-21(18)11-16(15)2)27-6-8-28(9-7-27)23(29)17-4-3-5-20(24)13-17/h3-5,10-13H,6-9H2,1-2H3
InChIKeyQBOLWGPLGWPSFJ-UHFFFAOYSA-N
MW388.45 g/mol
LogP3.82
Rot. Bonds2

About 2-[4-(3-fluorobenzoyl)piperazin-1-yl]-6,7-dimethylquinoline-3-carbonitrile

2-[4-(3-fluorobenzoyl)piperazin-1-yl]-6,7-dimethylquinoline-3-carbonitrile (PubChem CID 1454324) has the molecular formula C23H21FN4O and a molecular weight of 388.45 g/mol. Its IUPAC name is 2-[4-(3-fluorobenzoyl)piperazin-1-yl]-6,7-dimethylquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-[4-(3-fluorobenzoyl)piperazin-1-yl]-6,7-dimethylquinoline-3-carbonitrile
PubChem CID1454324
Molecular FormulaC23H21FN4O
Molecular Weight388.45 g/mol
Exact Mass388.17
IUPAC Name2-[4-(3-fluorobenzoyl)piperazin-1-yl]-6,7-dimethylquinoline-3-carbonitrile
SMILESCc1cc2cc(C#N)c(N3CCN(C(=O)c4cccc(F)c4)CC3)nc2cc1C
InChIInChI=1S/C23H21FN4O/c1-15-10-18-12-19(14-25)22(26-21(18)11-16(15)2)27-6-8-28(9-7-27)23(29)17-4-3-5-20(24)13-17/h3-5,10-13H,6-9H2,1-2H3
InChIKeyQBOLWGPLGWPSFJ-UHFFFAOYSA-N
XLogP3.82
TPSA60.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(4-fluorobenzoyl)piperazin-1-yl]-7-methylquinoline-3-carbonitrile
CID 43812755
6-ethoxy-2-[4-(4-fluorobenzoyl)piperazin-1-yl]quinoline-3-carbonitrile
CID 1454377
4-(3-cyano-6,7-dimethylquinolin-2-yl)-N-(3-cyanophenyl)-1,4-diazepane-1-carboxamide
CID 43815109
3-[4-(3-fluorobenzoyl)piperazin-1-yl]-1-methylquinoxalin-2-one
CID 53131472
6-fluoro-4-[4-(3-fluorobenzoyl)piperazin-1-yl]-8-methylquinoline-3-carbonitrile
CID 133310198
2-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methylquinoline-3-carbonitrile
CID 857474
(3-fluorophenyl)-[4-(2-methyl-3H-benzimidazole-5-carbonyl)piperazin-1-yl]methanone
CID 110802344
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-[6-(dimethylamino)pyridazin-3-yl]piperazin-1-yl]-(3-fluorophenyl)methanone
CID 121053720
5-chloro-2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]benzonitrile
CID 133285774
5,6-diethyl-3-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]pyridazine-4-carbonitrile
CID 133373555

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-fluorobenzoyl)piperazin-1-yl]-6,7-dimethylquinoline-3-carbonitrile?
The IUPAC name of 2-[4-(3-fluorobenzoyl)piperazin-1-yl]-6,7-dimethylquinoline-3-carbonitrile (CID 1454324) is 2-[4-(3-fluorobenzoyl)piperazin-1-yl]-6,7-dimethylquinoline-3-carbonitrile.
What is the SMILES notation for 2-[4-(3-fluorobenzoyl)piperazin-1-yl]-6,7-dimethylquinoline-3-carbonitrile?
The canonical SMILES for 2-[4-(3-fluorobenzoyl)piperazin-1-yl]-6,7-dimethylquinoline-3-carbonitrile is Cc1cc2cc(C#N)c(N3CCN(C(=O)c4cccc(F)c4)CC3)nc2cc1C.
What is the InChIKey of 2-[4-(3-fluorobenzoyl)piperazin-1-yl]-6,7-dimethylquinoline-3-carbonitrile?
The InChIKey is QBOLWGPLGWPSFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O/c1-15-10-18-12-19(14-25)22(26-21(18)11-16(15)2)27-6-8-28(9-7-27)23(29)17-4-3-5-20(24)13-17/h3-5,10-13H,6-9H2,1-2H3.
What are the key properties of 2-[4-(3-fluorobenzoyl)piperazin-1-yl]-6,7-dimethylquinoline-3-carbonitrile?
2-[4-(3-fluorobenzoyl)piperazin-1-yl]-6,7-dimethylquinoline-3-carbonitrile has a molecular weight of 388.45 g/mol, XLogP of 3.82, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-fluorobenzoyl)piperazin-1-yl]-6,7-dimethylquinoline-3-carbonitrile is sourced from PubChem (CID 1454324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).