1-[[4-(azepane-1-carbonyl)phenyl]methyl]-4-ethylquinoxaline-2,3-dione

C24H27N3O3 — CID 46375719

IUPAC1-[[4-(azepane-1-carbonyl)phenyl]methyl]-4-ethylquinoxaline-2,3-dione
SMILESCCn1c(=O)c(=O)n(Cc2ccc(C(=O)N3CCCCCC3)cc2)c2ccccc21
InChIInChI=1S/C24H27N3O3/c1-2-26-20-9-5-6-10-21(20)27(24(30)23(26)29)17-18-11-13-19(14-12-18)22(28)25-15-7-3-4-8-16-25/h5-6,9-14H,2-4,7-8,15-17H2,1H3
InChIKeyCQTJJKFFXJICAB-UHFFFAOYSA-N
MW405.50 g/mol
LogP3.25
Rot. Bonds4

About 1-[[4-(azepane-1-carbonyl)phenyl]methyl]-4-ethylquinoxaline-2,3-dione

1-[[4-(azepane-1-carbonyl)phenyl]methyl]-4-ethylquinoxaline-2,3-dione (PubChem CID 46375719) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is 1-[[4-(azepane-1-carbonyl)phenyl]methyl]-4-ethylquinoxaline-2,3-dione.

Molecular Properties

Compound Name1-[[4-(azepane-1-carbonyl)phenyl]methyl]-4-ethylquinoxaline-2,3-dione
PubChem CID46375719
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC Name1-[[4-(azepane-1-carbonyl)phenyl]methyl]-4-ethylquinoxaline-2,3-dione
SMILESCCn1c(=O)c(=O)n(Cc2ccc(C(=O)N3CCCCCC3)cc2)c2ccccc21
InChIInChI=1S/C24H27N3O3/c1-2-26-20-9-5-6-10-21(20)27(24(30)23(26)29)17-18-11-13-19(14-12-18)22(28)25-15-7-3-4-8-16-25/h5-6,9-14H,2-4,7-8,15-17H2,1H3
InChIKeyCQTJJKFFXJICAB-UHFFFAOYSA-N
XLogP3.25
TPSA64.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 1-[[4-(azepane-1-carbonyl)phenyl]methyl]-4-ethylquinoxaline-2,3-dione with MolForge

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Related Compounds

1-[[4-(4-ethylpiperazine-1-carbonyl)phenyl]methyl]-4-prop-2-enylquinoxaline-2,3-dione
CID 50817013
1-methyl-4-[[4-(4-methylpiperidine-1-carbonyl)phenyl]methyl]quinoxaline-2,3-dione
CID 50815650
ethyl (3S)-1-[4-[(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)methyl]benzoyl]piperidine-3-carboxylate
CID 92895120
1-[(4-chlorophenyl)methyl]-4-(2-oxo-2-piperidin-1-ylethyl)quinoxaline-2,3-dione
CID 46357345
4-[(4-ethyl-2,3-dioxoquinoxalin-1-yl)methyl]-N-[2-(4-ethylpiperazin-1-yl)ethyl]benzamide
CID 50815603
1-[4-[(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)methyl]benzoyl]piperidine-4-carboxamide
CID 50815816
1-ethyl-3-[2-[4-(4-ethylbenzoyl)piperazin-1-yl]-2-oxoethyl]benzimidazol-2-one
CID 32772139
4-[(4-ethyl-2,3-dioxoquinoxalin-1-yl)methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
CID 50815808
4-[(4-ethyl-2,3-dioxoquinoxalin-1-yl)methyl]-N-[(2-methylphenyl)methyl]benzamide
CID 50815789
[4-(azocane-1-carbonyl)phenyl]-(azocan-1-yl)methanone
CID 3317192
4-[(3-methyl-2-oxobenzimidazol-1-yl)methyl]benzoic acid
CID 43628513
1-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]pyrrolidine-2,5-dione
CID 24540069

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(azepane-1-carbonyl)phenyl]methyl]-4-ethylquinoxaline-2,3-dione?
The IUPAC name of 1-[[4-(azepane-1-carbonyl)phenyl]methyl]-4-ethylquinoxaline-2,3-dione (CID 46375719) is 1-[[4-(azepane-1-carbonyl)phenyl]methyl]-4-ethylquinoxaline-2,3-dione.
What is the SMILES notation for 1-[[4-(azepane-1-carbonyl)phenyl]methyl]-4-ethylquinoxaline-2,3-dione?
The canonical SMILES for 1-[[4-(azepane-1-carbonyl)phenyl]methyl]-4-ethylquinoxaline-2,3-dione is CCn1c(=O)c(=O)n(Cc2ccc(C(=O)N3CCCCCC3)cc2)c2ccccc21.
What is the InChIKey of 1-[[4-(azepane-1-carbonyl)phenyl]methyl]-4-ethylquinoxaline-2,3-dione?
The InChIKey is CQTJJKFFXJICAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3/c1-2-26-20-9-5-6-10-21(20)27(24(30)23(26)29)17-18-11-13-19(14-12-18)22(28)25-15-7-3-4-8-16-25/h5-6,9-14H,2-4,7-8,15-17H2,1H3.
What are the key properties of 1-[[4-(azepane-1-carbonyl)phenyl]methyl]-4-ethylquinoxaline-2,3-dione?
1-[[4-(azepane-1-carbonyl)phenyl]methyl]-4-ethylquinoxaline-2,3-dione has a molecular weight of 405.50 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(azepane-1-carbonyl)phenyl]methyl]-4-ethylquinoxaline-2,3-dione is sourced from PubChem (CID 46375719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).