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

C22H26Cl2N4O5 — CID 46093188

IUPACethyl 3-[4-(2-acetyloxy-2-methylpropanoyl)-1,4-diazepan-1-yl]-6,7-dichloroquinoxaline-2-carboxylate
SMILESCCOC(=O)c1nc2cc(Cl)c(Cl)cc2nc1N1CCCN(C(=O)C(C)(C)OC(C)=O)CC1
InChIInChI=1S/C22H26Cl2N4O5/c1-5-32-20(30)18-19(26-17-12-15(24)14(23)11-16(17)25-18)27-7-6-8-28(10-9-27)21(31)22(3,4)33-13(2)29/h11-12H,5-10H2,1-4H3
InChIKeyZBUYQPCSURBCII-UHFFFAOYSA-N
MW497.38 g/mol
LogP3.49
Rot. Bonds5

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

ethyl 3-[4-(2-acetyloxy-2-methylpropanoyl)-1,4-diazepan-1-yl]-6,7-dichloroquinoxaline-2-carboxylate (PubChem CID 46093188) has the molecular formula C22H26Cl2N4O5 and a molecular weight of 497.38 g/mol. Its IUPAC name is ethyl 3-[4-(2-acetyloxy-2-methylpropanoyl)-1,4-diazepan-1-yl]-6,7-dichloroquinoxaline-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[4-(2-acetyloxy-2-methylpropanoyl)-1,4-diazepan-1-yl]-6,7-dichloroquinoxaline-2-carboxylate
PubChem CID46093188
Molecular FormulaC22H26Cl2N4O5
Molecular Weight497.38 g/mol
Exact Mass496.13
IUPAC Nameethyl 3-[4-(2-acetyloxy-2-methylpropanoyl)-1,4-diazepan-1-yl]-6,7-dichloroquinoxaline-2-carboxylate
SMILESCCOC(=O)c1nc2cc(Cl)c(Cl)cc2nc1N1CCCN(C(=O)C(C)(C)OC(C)=O)CC1
InChIInChI=1S/C22H26Cl2N4O5/c1-5-32-20(30)18-19(26-17-12-15(24)14(23)11-16(17)25-18)27-7-6-8-28(10-9-27)21(31)22(3,4)33-13(2)29/h11-12H,5-10H2,1-4H3
InChIKeyZBUYQPCSURBCII-UHFFFAOYSA-N
XLogP3.49
TPSA101.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.38
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(2-acetyloxy-2-methylpropanoyl)-1,4-diazepan-1-yl]-6,7-dichloroquinoxaline-2-carboxylate?
The IUPAC name of ethyl 3-[4-(2-acetyloxy-2-methylpropanoyl)-1,4-diazepan-1-yl]-6,7-dichloroquinoxaline-2-carboxylate (CID 46093188) is ethyl 3-[4-(2-acetyloxy-2-methylpropanoyl)-1,4-diazepan-1-yl]-6,7-dichloroquinoxaline-2-carboxylate.
What is the SMILES notation for ethyl 3-[4-(2-acetyloxy-2-methylpropanoyl)-1,4-diazepan-1-yl]-6,7-dichloroquinoxaline-2-carboxylate?
The canonical SMILES for ethyl 3-[4-(2-acetyloxy-2-methylpropanoyl)-1,4-diazepan-1-yl]-6,7-dichloroquinoxaline-2-carboxylate is CCOC(=O)c1nc2cc(Cl)c(Cl)cc2nc1N1CCCN(C(=O)C(C)(C)OC(C)=O)CC1.
What is the InChIKey of ethyl 3-[4-(2-acetyloxy-2-methylpropanoyl)-1,4-diazepan-1-yl]-6,7-dichloroquinoxaline-2-carboxylate?
The InChIKey is ZBUYQPCSURBCII-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26Cl2N4O5/c1-5-32-20(30)18-19(26-17-12-15(24)14(23)11-16(17)25-18)27-7-6-8-28(10-9-27)21(31)22(3,4)33-13(2)29/h11-12H,5-10H2,1-4H3.
What are the key properties of ethyl 3-[4-(2-acetyloxy-2-methylpropanoyl)-1,4-diazepan-1-yl]-6,7-dichloroquinoxaline-2-carboxylate?
ethyl 3-[4-(2-acetyloxy-2-methylpropanoyl)-1,4-diazepan-1-yl]-6,7-dichloroquinoxaline-2-carboxylate has a molecular weight of 497.38 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(2-acetyloxy-2-methylpropanoyl)-1,4-diazepan-1-yl]-6,7-dichloroquinoxaline-2-carboxylate is sourced from PubChem (CID 46093188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).