ethyl 2-(7-chloro-10,11-dimethoxy-3,4-dioxo-2,8-diazatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-yl)acetate

C17H15ClN2O6 — CID 10022579

IUPACethyl 2-(7-chloro-10,11-dimethoxy-3,4-dioxo-2,8-diazatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-yl)acetate
SMILESCCOC(=O)CN1C(=O)C(=O)c2cc(Cl)nc3c(OC)c(OC)cc1c23
InChIInChI=1S/C17H15ClN2O6/c1-4-26-12(21)7-20-9-6-10(24-2)16(25-3)14-13(9)8(5-11(18)19-14)15(22)17(20)23/h5-6H,4,7H2,1-3H3
InChIKeyGLLSVQOWPUACKS-UHFFFAOYSA-N
MW378.77 g/mol
LogP2.00
Rot. Bonds5

About ethyl 2-(7-chloro-10,11-dimethoxy-3,4-dioxo-2,8-diazatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-yl)acetate

ethyl 2-(7-chloro-10,11-dimethoxy-3,4-dioxo-2,8-diazatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-yl)acetate (PubChem CID 10022579) has the molecular formula C17H15ClN2O6 and a molecular weight of 378.77 g/mol. Its IUPAC name is ethyl 2-(7-chloro-10,11-dimethoxy-3,4-dioxo-2,8-diazatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(7-chloro-10,11-dimethoxy-3,4-dioxo-2,8-diazatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-yl)acetate
PubChem CID10022579
Molecular FormulaC17H15ClN2O6
Molecular Weight378.77 g/mol
Exact Mass378.06
IUPAC Nameethyl 2-(7-chloro-10,11-dimethoxy-3,4-dioxo-2,8-diazatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-yl)acetate
SMILESCCOC(=O)CN1C(=O)C(=O)c2cc(Cl)nc3c(OC)c(OC)cc1c23
InChIInChI=1S/C17H15ClN2O6/c1-4-26-12(21)7-20-9-6-10(24-2)16(25-3)14-13(9)8(5-11(18)19-14)15(22)17(20)23/h5-6H,4,7H2,1-3H3
InChIKeyGLLSVQOWPUACKS-UHFFFAOYSA-N
XLogP2.00
TPSA95.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.77
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 2-(7-chloro-10,11-dimethoxy-3,4-dioxo-2,8-diazatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-yl)acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(7-chloro-10,11-dimethoxy-3,4-dioxo-2,8-diazatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-yl)acetate?
The IUPAC name of ethyl 2-(7-chloro-10,11-dimethoxy-3,4-dioxo-2,8-diazatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-yl)acetate (CID 10022579) is ethyl 2-(7-chloro-10,11-dimethoxy-3,4-dioxo-2,8-diazatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-yl)acetate.
What is the SMILES notation for ethyl 2-(7-chloro-10,11-dimethoxy-3,4-dioxo-2,8-diazatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-yl)acetate?
The canonical SMILES for ethyl 2-(7-chloro-10,11-dimethoxy-3,4-dioxo-2,8-diazatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-yl)acetate is CCOC(=O)CN1C(=O)C(=O)c2cc(Cl)nc3c(OC)c(OC)cc1c23.
What is the InChIKey of ethyl 2-(7-chloro-10,11-dimethoxy-3,4-dioxo-2,8-diazatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-yl)acetate?
The InChIKey is GLLSVQOWPUACKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O6/c1-4-26-12(21)7-20-9-6-10(24-2)16(25-3)14-13(9)8(5-11(18)19-14)15(22)17(20)23/h5-6H,4,7H2,1-3H3.
What are the key properties of ethyl 2-(7-chloro-10,11-dimethoxy-3,4-dioxo-2,8-diazatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-yl)acetate?
ethyl 2-(7-chloro-10,11-dimethoxy-3,4-dioxo-2,8-diazatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-yl)acetate has a molecular weight of 378.77 g/mol, XLogP of 2.00, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(7-chloro-10,11-dimethoxy-3,4-dioxo-2,8-diazatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-yl)acetate is sourced from PubChem (CID 10022579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).