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

C21H24Cl2N4O3 — CID 46093173

IUPACethyl 6,7-dichloro-3-[4-(3-methylbut-2-enoyl)-1,4-diazepan-1-yl]quinoxaline-2-carboxylate
SMILESCCOC(=O)c1nc2cc(Cl)c(Cl)cc2nc1N1CCCN(C(=O)C=C(C)C)CC1
InChIInChI=1S/C21H24Cl2N4O3/c1-4-30-21(29)19-20(25-17-12-15(23)14(22)11-16(17)24-19)27-7-5-6-26(8-9-27)18(28)10-13(2)3/h10-12H,4-9H2,1-3H3
InChIKeyVQVVLROZCXECEM-UHFFFAOYSA-N
MW451.35 g/mol
LogP4.12
Rot. Bonds4

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

ethyl 6,7-dichloro-3-[4-(3-methylbut-2-enoyl)-1,4-diazepan-1-yl]quinoxaline-2-carboxylate (PubChem CID 46093173) has the molecular formula C21H24Cl2N4O3 and a molecular weight of 451.35 g/mol. Its IUPAC name is ethyl 6,7-dichloro-3-[4-(3-methylbut-2-enoyl)-1,4-diazepan-1-yl]quinoxaline-2-carboxylate.

Molecular Properties

Compound Nameethyl 6,7-dichloro-3-[4-(3-methylbut-2-enoyl)-1,4-diazepan-1-yl]quinoxaline-2-carboxylate
PubChem CID46093173
Molecular FormulaC21H24Cl2N4O3
Molecular Weight451.35 g/mol
Exact Mass450.12
IUPAC Nameethyl 6,7-dichloro-3-[4-(3-methylbut-2-enoyl)-1,4-diazepan-1-yl]quinoxaline-2-carboxylate
SMILESCCOC(=O)c1nc2cc(Cl)c(Cl)cc2nc1N1CCCN(C(=O)C=C(C)C)CC1
InChIInChI=1S/C21H24Cl2N4O3/c1-4-30-21(29)19-20(25-17-12-15(23)14(22)11-16(17)24-19)27-7-5-6-26(8-9-27)18(28)10-13(2)3/h10-12H,4-9H2,1-3H3
InChIKeyVQVVLROZCXECEM-UHFFFAOYSA-N
XLogP4.12
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.35
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 6,7-dichloro-3-[4-(3-methylbut-2-enoyl)-1,4-diazepan-1-yl]quinoxaline-2-carboxylate?
The IUPAC name of ethyl 6,7-dichloro-3-[4-(3-methylbut-2-enoyl)-1,4-diazepan-1-yl]quinoxaline-2-carboxylate (CID 46093173) is ethyl 6,7-dichloro-3-[4-(3-methylbut-2-enoyl)-1,4-diazepan-1-yl]quinoxaline-2-carboxylate.
What is the SMILES notation for ethyl 6,7-dichloro-3-[4-(3-methylbut-2-enoyl)-1,4-diazepan-1-yl]quinoxaline-2-carboxylate?
The canonical SMILES for ethyl 6,7-dichloro-3-[4-(3-methylbut-2-enoyl)-1,4-diazepan-1-yl]quinoxaline-2-carboxylate is CCOC(=O)c1nc2cc(Cl)c(Cl)cc2nc1N1CCCN(C(=O)C=C(C)C)CC1.
What is the InChIKey of ethyl 6,7-dichloro-3-[4-(3-methylbut-2-enoyl)-1,4-diazepan-1-yl]quinoxaline-2-carboxylate?
The InChIKey is VQVVLROZCXECEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl2N4O3/c1-4-30-21(29)19-20(25-17-12-15(23)14(22)11-16(17)24-19)27-7-5-6-26(8-9-27)18(28)10-13(2)3/h10-12H,4-9H2,1-3H3.
What are the key properties of ethyl 6,7-dichloro-3-[4-(3-methylbut-2-enoyl)-1,4-diazepan-1-yl]quinoxaline-2-carboxylate?
ethyl 6,7-dichloro-3-[4-(3-methylbut-2-enoyl)-1,4-diazepan-1-yl]quinoxaline-2-carboxylate has a molecular weight of 451.35 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6,7-dichloro-3-[4-(3-methylbut-2-enoyl)-1,4-diazepan-1-yl]quinoxaline-2-carboxylate is sourced from PubChem (CID 46093173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).