ethyl 6,7-dichloro-3-[4-(2-chloropyridine-3-carbonyl)-1,4-diazepan-1-yl]quinoxaline-2-carboxylate

C22H20Cl3N5O3 — CID 46093613

About ethyl 6,7-dichloro-3-[4-(2-chloropyridine-3-carbonyl)-1,4-diazepan-1-yl]quinoxaline-2-carboxylate

ethyl 6,7-dichloro-3-[4-(2-chloropyridine-3-carbonyl)-1,4-diazepan-1-yl]quinoxaline-2-carboxylate (PubChem CID 46093613) has the molecular formula C22H20Cl3N5O3 and a molecular weight of 508.79 g/mol. Its IUPAC name is ethyl 6,7-dichloro-3-[4-(2-chloropyridine-3-carbonyl)-1,4-diazepan-1-yl]quinoxaline-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 6,7-dichloro-3-[4-(2-chloropyridine-3-carbonyl)-1,4-diazepan-1-yl]quinoxaline-2-carboxylate
• PubChem CID: 46093613
• Molecular Formula: C22H20Cl3N5O3
• Molecular Weight: 508.79 g/mol
• Exact Mass: 507.06
• IUPAC Name: ethyl 6,7-dichloro-3-[4-(2-chloropyridine-3-carbonyl)-1,4-diazepan-1-yl]quinoxaline-2-carboxylate
• SMILES: CCOC(=O)c1nc2cc(Cl)c(Cl)cc2nc1N1CCCN(C(=O)c2cccnc2Cl)CC1
• InChI: InChI=1S/C22H20Cl3N5O3/c1-2-33-22(32)18-20(28-17-12-15(24)14(23)11-16(17)27-18)29-7-4-8-30(10-9-29)21(31)13-5-3-6-26-19(13)25/h3,5-6,11-12H,2,4,7-10H2,1H3
• InChIKey: OSPBNCLBRPANET-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 88.52 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.79
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 6,7-dichloro-3-[4-(2-chloropyridine-3-carbonyl)-1,4-diazepan-1-yl]quinoxaline-2-carboxylate?

The IUPAC name of ethyl 6,7-dichloro-3-[4-(2-chloropyridine-3-carbonyl)-1,4-diazepan-1-yl]quinoxaline-2-carboxylate (CID 46093613) is ethyl 6,7-dichloro-3-[4-(2-chloropyridine-3-carbonyl)-1,4-diazepan-1-yl]quinoxaline-2-carboxylate.

What is the SMILES notation for ethyl 6,7-dichloro-3-[4-(2-chloropyridine-3-carbonyl)-1,4-diazepan-1-yl]quinoxaline-2-carboxylate?

The canonical SMILES for ethyl 6,7-dichloro-3-[4-(2-chloropyridine-3-carbonyl)-1,4-diazepan-1-yl]quinoxaline-2-carboxylate is CCOC(=O)c1nc2cc(Cl)c(Cl)cc2nc1N1CCCN(C(=O)c2cccnc2Cl)CC1.

What is the InChIKey of ethyl 6,7-dichloro-3-[4-(2-chloropyridine-3-carbonyl)-1,4-diazepan-1-yl]quinoxaline-2-carboxylate?

The InChIKey is OSPBNCLBRPANET-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl3N5O3/c1-2-33-22(32)18-20(28-17-12-15(24)14(23)11-16(17)27-18)29-7-4-8-30(10-9-29)21(31)13-5-3-6-26-19(13)25/h3,5-6,11-12H,2,4,7-10H2,1H3.

What are the key properties of ethyl 6,7-dichloro-3-[4-(2-chloropyridine-3-carbonyl)-1,4-diazepan-1-yl]quinoxaline-2-carboxylate?

ethyl 6,7-dichloro-3-[4-(2-chloropyridine-3-carbonyl)-1,4-diazepan-1-yl]quinoxaline-2-carboxylate has a molecular weight of 508.79 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6,7-dichloro-3-[4-(2-chloropyridine-3-carbonyl)-1,4-diazepan-1-yl]quinoxaline-2-carboxylate is sourced from PubChem (CID 46093613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).