[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-(2,3-dimethylquinoxalin-6-yl)methanone

C23H22ClFN4O2 — CID 108547358

IUPAC[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-(2,3-dimethylquinoxalin-6-yl)methanone
SMILESCc1nc2ccc(C(=O)N3CCCN(C(=O)c4c(F)cccc4Cl)CC3)cc2nc1C
InChIInChI=1S/C23H22ClFN4O2/c1-14-15(2)27-20-13-16(7-8-19(20)26-14)22(30)28-9-4-10-29(12-11-28)23(31)21-17(24)5-3-6-18(21)25/h3,5-8,13H,4,9-12H2,1-2H3
InChIKeyLQYFSJGWIKZMSZ-UHFFFAOYSA-N
MW440.91 g/mol
LogP4.03
Rot. Bonds2

About [4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-(2,3-dimethylquinoxalin-6-yl)methanone

[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-(2,3-dimethylquinoxalin-6-yl)methanone (PubChem CID 108547358) has the molecular formula C23H22ClFN4O2 and a molecular weight of 440.91 g/mol. Its IUPAC name is [4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-(2,3-dimethylquinoxalin-6-yl)methanone.

Molecular Properties

Compound Name[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-(2,3-dimethylquinoxalin-6-yl)methanone
PubChem CID108547358
Molecular FormulaC23H22ClFN4O2
Molecular Weight440.91 g/mol
Exact Mass440.14
IUPAC Name[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-(2,3-dimethylquinoxalin-6-yl)methanone
SMILESCc1nc2ccc(C(=O)N3CCCN(C(=O)c4c(F)cccc4Cl)CC3)cc2nc1C
InChIInChI=1S/C23H22ClFN4O2/c1-14-15(2)27-20-13-16(7-8-19(20)26-14)22(30)28-9-4-10-29(12-11-28)23(31)21-17(24)5-3-6-18(21)25/h3,5-8,13H,4,9-12H2,1-2H3
InChIKeyLQYFSJGWIKZMSZ-UHFFFAOYSA-N
XLogP4.03
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.91
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-(2,3-dimethylquinoxalin-6-yl)methanone with MolForge

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Related Compounds

(4-chlorophenyl)-[4-(2,3-dimethylquinoxaline-6-carbonyl)-1,4-diazepan-1-yl]methanone
CID 108544797
azocan-1-yl-(2,3-dimethylquinoxalin-6-yl)methanone
CID 47009187
(3,4-difluorophenyl)-[4-(2,3-dimethylquinoxaline-6-carbonyl)piperazin-1-yl]methanone
CID 55586065
[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-(3-hydroxyphenyl)methanone
CID 108537079
[4-(2,5-dichlorobenzoyl)piperazin-1-yl]-(2,3-dimethylquinoxalin-6-yl)methanone
CID 108536485
[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 108544165
[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-(2,5-dichlorophenyl)methanone
CID 108547426
[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-(2,6-dimethoxyphenyl)methanone
CID 108544564
2-[4-(2,3-dimethylquinoxaline-6-carbonyl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 51255754
(2,3-dimethylquinoxalin-6-yl)-piperazin-1-ylmethanone
CID 39283599
2-chloro-1-[4-(2,3-dimethylquinoxaline-6-carbonyl)piperazin-1-yl]ethanone
CID 108569331
(2-chloro-6-fluorophenyl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110738791

Frequently Asked Questions

What is the IUPAC name of [4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-(2,3-dimethylquinoxalin-6-yl)methanone?
The IUPAC name of [4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-(2,3-dimethylquinoxalin-6-yl)methanone (CID 108547358) is [4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-(2,3-dimethylquinoxalin-6-yl)methanone.
What is the SMILES notation for [4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-(2,3-dimethylquinoxalin-6-yl)methanone?
The canonical SMILES for [4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-(2,3-dimethylquinoxalin-6-yl)methanone is Cc1nc2ccc(C(=O)N3CCCN(C(=O)c4c(F)cccc4Cl)CC3)cc2nc1C.
What is the InChIKey of [4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-(2,3-dimethylquinoxalin-6-yl)methanone?
The InChIKey is LQYFSJGWIKZMSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN4O2/c1-14-15(2)27-20-13-16(7-8-19(20)26-14)22(30)28-9-4-10-29(12-11-28)23(31)21-17(24)5-3-6-18(21)25/h3,5-8,13H,4,9-12H2,1-2H3.
What are the key properties of [4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-(2,3-dimethylquinoxalin-6-yl)methanone?
[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-(2,3-dimethylquinoxalin-6-yl)methanone has a molecular weight of 440.91 g/mol, XLogP of 4.03, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-(2,3-dimethylquinoxalin-6-yl)methanone is sourced from PubChem (CID 108547358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).