methyl 4-oxo-4-[4-(3-phenylquinoxalin-2-yl)-1,4-diazepan-1-yl]butanoate

C24H26N4O3 — CID 46093444

IUPACmethyl 4-oxo-4-[4-(3-phenylquinoxalin-2-yl)-1,4-diazepan-1-yl]butanoate
SMILESCOC(=O)CCC(=O)N1CCCN(c2nc3ccccc3nc2-c2ccccc2)CC1
InChIInChI=1S/C24H26N4O3/c1-31-22(30)13-12-21(29)27-14-7-15-28(17-16-27)24-23(18-8-3-2-4-9-18)25-19-10-5-6-11-20(19)26-24/h2-6,8-11H,7,12-17H2,1H3
InChIKeyDTZUYJDTCNGPSY-UHFFFAOYSA-N
MW418.50 g/mol
LogP3.29
Rot. Bonds5

About methyl 4-oxo-4-[4-(3-phenylquinoxalin-2-yl)-1,4-diazepan-1-yl]butanoate

methyl 4-oxo-4-[4-(3-phenylquinoxalin-2-yl)-1,4-diazepan-1-yl]butanoate (PubChem CID 46093444) has the molecular formula C24H26N4O3 and a molecular weight of 418.50 g/mol. Its IUPAC name is methyl 4-oxo-4-[4-(3-phenylquinoxalin-2-yl)-1,4-diazepan-1-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-oxo-4-[4-(3-phenylquinoxalin-2-yl)-1,4-diazepan-1-yl]butanoate
PubChem CID46093444
Molecular FormulaC24H26N4O3
Molecular Weight418.50 g/mol
Exact Mass418.20
IUPAC Namemethyl 4-oxo-4-[4-(3-phenylquinoxalin-2-yl)-1,4-diazepan-1-yl]butanoate
SMILESCOC(=O)CCC(=O)N1CCCN(c2nc3ccccc3nc2-c2ccccc2)CC1
InChIInChI=1S/C24H26N4O3/c1-31-22(30)13-12-21(29)27-14-7-15-28(17-16-27)24-23(18-8-3-2-4-9-18)25-19-10-5-6-11-20(19)26-24/h2-6,8-11H,7,12-17H2,1H3
InChIKeyDTZUYJDTCNGPSY-UHFFFAOYSA-N
XLogP3.29
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 4-oxo-4-[4-(3-phenylquinoxalin-2-yl)-1,4-diazepan-1-yl]butanoate with MolForge

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Related Compounds

2-(4-fluorophenyl)-1-[4-(3-phenylquinoxalin-2-yl)-1,4-diazepan-1-yl]ethanone
CID 46093552
(2-fluorophenyl)-[4-(3-phenylquinoxalin-2-yl)-1,4-diazepan-1-yl]methanone
CID 46093474
(4-tert-butylphenyl)-[4-(3-phenylquinoxalin-2-yl)-1,4-diazepan-1-yl]methanone
CID 46093506
(4-chlorophenyl)-[4-(3-phenylquinoxalin-2-yl)-1,4-diazepan-1-yl]methanone
CID 46093514
(5-fluoro-2-methylphenyl)-[4-(3-phenylquinoxalin-2-yl)-1,4-diazepan-1-yl]methanone
CID 46093511
methyl 4-oxo-4-(4-phthalazin-1-ylpiperazin-1-yl)butanoate
CID 110715617
methyl 4-oxo-4-(4-pyrimidin-2-ylpiperazin-1-yl)butanoate
CID 110756099
[4-(6,7-dimethyl-3-phenylquinoxalin-2-yl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone
CID 46093496
methyl 3-(4-methylpiperazin-1-yl)-2-phenylquinoxaline-6-carboxylate
CID 67041699
(4-fluorophenyl)-[4-(3-phenylquinoxalin-2-yl)piperazin-1-yl]methanone
CID 46093007
methyl 4-[4-[3-(2-methylphenyl)propanoyl]-1,4-diazepan-1-yl]-4-oxobutanoate
CID 110797661
1-(4-methoxyphenyl)-4-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]butane-1,4-dione
CID 108741298

Frequently Asked Questions

What is the IUPAC name of methyl 4-oxo-4-[4-(3-phenylquinoxalin-2-yl)-1,4-diazepan-1-yl]butanoate?
The IUPAC name of methyl 4-oxo-4-[4-(3-phenylquinoxalin-2-yl)-1,4-diazepan-1-yl]butanoate (CID 46093444) is methyl 4-oxo-4-[4-(3-phenylquinoxalin-2-yl)-1,4-diazepan-1-yl]butanoate.
What is the SMILES notation for methyl 4-oxo-4-[4-(3-phenylquinoxalin-2-yl)-1,4-diazepan-1-yl]butanoate?
The canonical SMILES for methyl 4-oxo-4-[4-(3-phenylquinoxalin-2-yl)-1,4-diazepan-1-yl]butanoate is COC(=O)CCC(=O)N1CCCN(c2nc3ccccc3nc2-c2ccccc2)CC1.
What is the InChIKey of methyl 4-oxo-4-[4-(3-phenylquinoxalin-2-yl)-1,4-diazepan-1-yl]butanoate?
The InChIKey is DTZUYJDTCNGPSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O3/c1-31-22(30)13-12-21(29)27-14-7-15-28(17-16-27)24-23(18-8-3-2-4-9-18)25-19-10-5-6-11-20(19)26-24/h2-6,8-11H,7,12-17H2,1H3.
What are the key properties of methyl 4-oxo-4-[4-(3-phenylquinoxalin-2-yl)-1,4-diazepan-1-yl]butanoate?
methyl 4-oxo-4-[4-(3-phenylquinoxalin-2-yl)-1,4-diazepan-1-yl]butanoate has a molecular weight of 418.50 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-oxo-4-[4-(3-phenylquinoxalin-2-yl)-1,4-diazepan-1-yl]butanoate is sourced from PubChem (CID 46093444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).