(4-chlorophenyl)-[4-(2,3-dimethylquinoxaline-6-carbonyl)-1,4-diazepan-1-yl]methanone

C23H23ClN4O2 — CID 108544797

IUPAC(4-chlorophenyl)-[4-(2,3-dimethylquinoxaline-6-carbonyl)-1,4-diazepan-1-yl]methanone
SMILESCc1nc2ccc(C(=O)N3CCCN(C(=O)c4ccc(Cl)cc4)CC3)cc2nc1C
InChIInChI=1S/C23H23ClN4O2/c1-15-16(2)26-21-14-18(6-9-20(21)25-15)23(30)28-11-3-10-27(12-13-28)22(29)17-4-7-19(24)8-5-17/h4-9,14H,3,10-13H2,1-2H3
InChIKeyZKKZUUUTCYEQED-UHFFFAOYSA-N
MW422.92 g/mol
LogP3.89
Rot. Bonds2

About (4-chlorophenyl)-[4-(2,3-dimethylquinoxaline-6-carbonyl)-1,4-diazepan-1-yl]methanone

(4-chlorophenyl)-[4-(2,3-dimethylquinoxaline-6-carbonyl)-1,4-diazepan-1-yl]methanone (PubChem CID 108544797) has the molecular formula C23H23ClN4O2 and a molecular weight of 422.92 g/mol. Its IUPAC name is (4-chlorophenyl)-[4-(2,3-dimethylquinoxaline-6-carbonyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-[4-(2,3-dimethylquinoxaline-6-carbonyl)-1,4-diazepan-1-yl]methanone
PubChem CID108544797
Molecular FormulaC23H23ClN4O2
Molecular Weight422.92 g/mol
Exact Mass422.15
IUPAC Name(4-chlorophenyl)-[4-(2,3-dimethylquinoxaline-6-carbonyl)-1,4-diazepan-1-yl]methanone
SMILESCc1nc2ccc(C(=O)N3CCCN(C(=O)c4ccc(Cl)cc4)CC3)cc2nc1C
InChIInChI=1S/C23H23ClN4O2/c1-15-16(2)26-21-14-18(6-9-20(21)25-15)23(30)28-11-3-10-27(12-13-28)22(29)17-4-7-19(24)8-5-17/h4-9,14H,3,10-13H2,1-2H3
InChIKeyZKKZUUUTCYEQED-UHFFFAOYSA-N
XLogP3.89
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.92
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4-chlorophenyl)-[4-(2,3-dimethylquinoxaline-6-carbonyl)-1,4-diazepan-1-yl]methanone with MolForge

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Related Compounds

azocan-1-yl-(2,3-dimethylquinoxalin-6-yl)methanone
CID 47009187
[4-(2,5-dichlorobenzoyl)piperazin-1-yl]-(2,3-dimethylquinoxalin-6-yl)methanone
CID 108536485
(3,4-difluorophenyl)-[4-(2,3-dimethylquinoxaline-6-carbonyl)piperazin-1-yl]methanone
CID 55586065
[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-(2,3-dimethylquinoxalin-6-yl)methanone
CID 108547358
[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-(2,3-dimethylquinoxalin-6-yl)methanone
CID 71704467
2-chloro-1-[4-(2,3-dimethylquinoxaline-6-carbonyl)piperazin-1-yl]ethanone
CID 108569331
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
(2,3-dimethylquinoxalin-6-yl)-(4-phenylpiperazin-1-yl)methanone
CID 9032564
(2,3-dimethylquinoxalin-6-yl)-[4-(pyridine-3-carbonyl)piperazin-1-yl]methanone
CID 108533154
(4-chlorophenyl)-[4-(3-hydroxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 108544821
[4-(azepan-1-yl)piperidin-1-yl]-(2,3-dimethylquinoxalin-6-yl)methanone
CID 110667059

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[4-(2,3-dimethylquinoxaline-6-carbonyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (4-chlorophenyl)-[4-(2,3-dimethylquinoxaline-6-carbonyl)-1,4-diazepan-1-yl]methanone (CID 108544797) is (4-chlorophenyl)-[4-(2,3-dimethylquinoxaline-6-carbonyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[4-(2,3-dimethylquinoxaline-6-carbonyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (4-chlorophenyl)-[4-(2,3-dimethylquinoxaline-6-carbonyl)-1,4-diazepan-1-yl]methanone is Cc1nc2ccc(C(=O)N3CCCN(C(=O)c4ccc(Cl)cc4)CC3)cc2nc1C.
What is the InChIKey of (4-chlorophenyl)-[4-(2,3-dimethylquinoxaline-6-carbonyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is ZKKZUUUTCYEQED-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O2/c1-15-16(2)26-21-14-18(6-9-20(21)25-15)23(30)28-11-3-10-27(12-13-28)22(29)17-4-7-19(24)8-5-17/h4-9,14H,3,10-13H2,1-2H3.
What are the key properties of (4-chlorophenyl)-[4-(2,3-dimethylquinoxaline-6-carbonyl)-1,4-diazepan-1-yl]methanone?
(4-chlorophenyl)-[4-(2,3-dimethylquinoxaline-6-carbonyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 422.92 g/mol, XLogP of 3.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[4-(2,3-dimethylquinoxaline-6-carbonyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 108544797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).