ethyl 3-[4-[(2S)-2-acetyloxypropanoyl]-1,4-diazepan-1-yl]-6,7-dichloroquinoxaline-2-carboxylate

C21H24Cl2N4O5 — CID 46093191

IUPACethyl 3-[4-[(2S)-2-acetyloxypropanoyl]-1,4-diazepan-1-yl]-6,7-dichloroquinoxaline-2-carboxylate
SMILESCCOC(=O)c1nc2cc(Cl)c(Cl)cc2nc1N1CCCN(C(=O)[C@H](C)OC(C)=O)CC1
InChIInChI=1S/C21H24Cl2N4O5/c1-4-31-21(30)18-19(25-17-11-15(23)14(22)10-16(17)24-18)26-6-5-7-27(9-8-26)20(29)12(2)32-13(3)28/h10-12H,4-9H2,1-3H3/t12-/m0/s1
InChIKeyWGEWQINJOJSCAN-LBPRGKRZSA-N
MW483.35 g/mol
LogP3.10
Rot. Bonds5

About ethyl 3-[4-[(2S)-2-acetyloxypropanoyl]-1,4-diazepan-1-yl]-6,7-dichloroquinoxaline-2-carboxylate

ethyl 3-[4-[(2S)-2-acetyloxypropanoyl]-1,4-diazepan-1-yl]-6,7-dichloroquinoxaline-2-carboxylate (PubChem CID 46093191) has the molecular formula C21H24Cl2N4O5 and a molecular weight of 483.35 g/mol. Its IUPAC name is ethyl 3-[4-[(2S)-2-acetyloxypropanoyl]-1,4-diazepan-1-yl]-6,7-dichloroquinoxaline-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[4-[(2S)-2-acetyloxypropanoyl]-1,4-diazepan-1-yl]-6,7-dichloroquinoxaline-2-carboxylate
PubChem CID46093191
Molecular FormulaC21H24Cl2N4O5
Molecular Weight483.35 g/mol
Exact Mass482.11
IUPAC Nameethyl 3-[4-[(2S)-2-acetyloxypropanoyl]-1,4-diazepan-1-yl]-6,7-dichloroquinoxaline-2-carboxylate
SMILESCCOC(=O)c1nc2cc(Cl)c(Cl)cc2nc1N1CCCN(C(=O)[C@H](C)OC(C)=O)CC1
InChIInChI=1S/C21H24Cl2N4O5/c1-4-31-21(30)18-19(25-17-11-15(23)14(22)10-16(17)24-18)26-6-5-7-27(9-8-26)20(29)12(2)32-13(3)28/h10-12H,4-9H2,1-3H3/t12-/m0/s1
InChIKeyWGEWQINJOJSCAN-LBPRGKRZSA-N
XLogP3.10
TPSA101.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.35
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 3-[4-[(2S)-2-acetyloxypropanoyl]-1,4-diazepan-1-yl]-6,7-dichloroquinoxaline-2-carboxylate with MolForge

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Related Compounds

ethyl 6,7-dichloro-3-[4-[(2S)-2-methylbutanoyl]piperazin-1-yl]quinoxaline-2-carboxylate
CID 92762178
ethyl 3-[4-(2-acetyloxy-2-methylpropanoyl)-1,4-diazepan-1-yl]-6,7-dichloroquinoxaline-2-carboxylate
CID 46093188
ethyl 6,7-dichloro-3-[4-(3-methylbut-2-enoyl)-1,4-diazepan-1-yl]quinoxaline-2-carboxylate
CID 46093173
ethyl 3-[4-[(2R)-2-chloropropanoyl]-1,4-diazepan-1-yl]quinoxaline-2-carboxylate
CID 92760525
ethyl 6,7-dichloro-3-[4-(2-chloropyridine-3-carbonyl)-1,4-diazepan-1-yl]quinoxaline-2-carboxylate
CID 46093613
ethyl 6,7-dichloro-3-[4-(furan-2-carbonyl)piperazin-1-yl]quinoxaline-2-carboxylate
CID 46091300
ethyl 6,7-dichloro-3-[4-(2-phenoxyacetyl)piperazin-1-yl]quinoxaline-2-carboxylate
CID 46093093
ethyl 3-[4-(2-chloropyridine-3-carbonyl)-1,4-diazepan-1-yl]quinoxaline-2-carboxylate
CID 46093128
ethyl 6,7-dichloro-3-[4-(2,5-dimethoxyphenyl)sulfonyl-1,4-diazepan-1-yl]quinoxaline-2-carboxylate
CID 46093665
ethyl 3-[4-(2-ethoxy-2-oxoacetyl)piperazin-1-yl]-6,7-dimethylquinoxaline-2-carboxylate
CID 46092998
ethyl 6,7-dimethyl-3-[4-(2,3,4,5,6-pentafluorobenzoyl)piperazin-1-yl]quinoxaline-2-carboxylate
CID 46093104
ethyl 3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-6,7-dimethylquinoxaline-2-carboxylate
CID 39886321

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[(2S)-2-acetyloxypropanoyl]-1,4-diazepan-1-yl]-6,7-dichloroquinoxaline-2-carboxylate?
The IUPAC name of ethyl 3-[4-[(2S)-2-acetyloxypropanoyl]-1,4-diazepan-1-yl]-6,7-dichloroquinoxaline-2-carboxylate (CID 46093191) is ethyl 3-[4-[(2S)-2-acetyloxypropanoyl]-1,4-diazepan-1-yl]-6,7-dichloroquinoxaline-2-carboxylate.
What is the SMILES notation for ethyl 3-[4-[(2S)-2-acetyloxypropanoyl]-1,4-diazepan-1-yl]-6,7-dichloroquinoxaline-2-carboxylate?
The canonical SMILES for ethyl 3-[4-[(2S)-2-acetyloxypropanoyl]-1,4-diazepan-1-yl]-6,7-dichloroquinoxaline-2-carboxylate is CCOC(=O)c1nc2cc(Cl)c(Cl)cc2nc1N1CCCN(C(=O)[C@H](C)OC(C)=O)CC1.
What is the InChIKey of ethyl 3-[4-[(2S)-2-acetyloxypropanoyl]-1,4-diazepan-1-yl]-6,7-dichloroquinoxaline-2-carboxylate?
The InChIKey is WGEWQINJOJSCAN-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H24Cl2N4O5/c1-4-31-21(30)18-19(25-17-11-15(23)14(22)10-16(17)24-18)26-6-5-7-27(9-8-26)20(29)12(2)32-13(3)28/h10-12H,4-9H2,1-3H3/t12-/m0/s1.
What are the key properties of ethyl 3-[4-[(2S)-2-acetyloxypropanoyl]-1,4-diazepan-1-yl]-6,7-dichloroquinoxaline-2-carboxylate?
ethyl 3-[4-[(2S)-2-acetyloxypropanoyl]-1,4-diazepan-1-yl]-6,7-dichloroquinoxaline-2-carboxylate has a molecular weight of 483.35 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[(2S)-2-acetyloxypropanoyl]-1,4-diazepan-1-yl]-6,7-dichloroquinoxaline-2-carboxylate is sourced from PubChem (CID 46093191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).