diethyl 2-[(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)methylidene]propanedioate

C23H25NO6 — CID 57414311

IUPACdiethyl 2-[(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)methylidene]propanedioate
SMILESCCOC(=O)C(=Cc1cc2cc3c4c(c2oc1=O)CCCN4CCC3)C(=O)OCC
InChIInChI=1S/C23H25NO6/c1-3-28-22(26)18(23(27)29-4-2)13-16-12-15-11-14-7-5-9-24-10-6-8-17(19(14)24)20(15)30-21(16)25/h11-13H,3-10H2,1-2H3
InChIKeyRTWVSMVFHJMJHC-UHFFFAOYSA-N
MW411.45 g/mol
LogP3.00
Rot. Bonds5

About diethyl 2-[(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)methylidene]propanedioate

diethyl 2-[(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)methylidene]propanedioate (PubChem CID 57414311) has the molecular formula C23H25NO6 and a molecular weight of 411.45 g/mol. Its IUPAC name is diethyl 2-[(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)methylidene]propanedioate
PubChem CID57414311
Molecular FormulaC23H25NO6
Molecular Weight411.45 g/mol
Exact Mass411.17
IUPAC Namediethyl 2-[(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)methylidene]propanedioate
SMILESCCOC(=O)C(=Cc1cc2cc3c4c(c2oc1=O)CCCN4CCC3)C(=O)OCC
InChIInChI=1S/C23H25NO6/c1-3-28-22(26)18(23(27)29-4-2)13-16-12-15-11-14-7-5-9-24-10-6-8-17(19(14)24)20(15)30-21(16)25/h11-13H,3-10H2,1-2H3
InChIKeyRTWVSMVFHJMJHC-UHFFFAOYSA-N
XLogP3.00
TPSA86.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.45
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)methylidene]propanedioate?
The IUPAC name of diethyl 2-[(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)methylidene]propanedioate (CID 57414311) is diethyl 2-[(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)methylidene]propanedioate?
The canonical SMILES for diethyl 2-[(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)methylidene]propanedioate is CCOC(=O)C(=Cc1cc2cc3c4c(c2oc1=O)CCCN4CCC3)C(=O)OCC.
What is the InChIKey of diethyl 2-[(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)methylidene]propanedioate?
The InChIKey is RTWVSMVFHJMJHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO6/c1-3-28-22(26)18(23(27)29-4-2)13-16-12-15-11-14-7-5-9-24-10-6-8-17(19(14)24)20(15)30-21(16)25/h11-13H,3-10H2,1-2H3.
What are the key properties of diethyl 2-[(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)methylidene]propanedioate?
diethyl 2-[(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)methylidene]propanedioate has a molecular weight of 411.45 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)methylidene]propanedioate is sourced from PubChem (CID 57414311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).