ethyl 11-oxo-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-1(18),2,4(8),9,15(19),16-hexaene-17-carboxylate

C19H15NO5 — CID 10830750

IUPACethyl 11-oxo-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-1(18),2,4(8),9,15(19),16-hexaene-17-carboxylate
SMILESCCOC(=O)c1cc2c3c(c1)c1cc4c(cc1c(=O)n3CC2)OCO4
InChIInChI=1S/C19H15NO5/c1-2-23-19(22)11-5-10-3-4-20-17(10)13(6-11)12-7-15-16(25-9-24-15)8-14(12)18(20)21/h5-8H,2-4,9H2,1H3
InChIKeyIKBPOTJEGSZYQW-UHFFFAOYSA-N
MW337.33 g/mol
LogP2.62
Rot. Bonds2

About ethyl 11-oxo-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-1(18),2,4(8),9,15(19),16-hexaene-17-carboxylate

ethyl 11-oxo-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-1(18),2,4(8),9,15(19),16-hexaene-17-carboxylate (PubChem CID 10830750) has the molecular formula C19H15NO5 and a molecular weight of 337.33 g/mol. Its IUPAC name is ethyl 11-oxo-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-1(18),2,4(8),9,15(19),16-hexaene-17-carboxylate.

Molecular Properties

Compound Nameethyl 11-oxo-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-1(18),2,4(8),9,15(19),16-hexaene-17-carboxylate
PubChem CID10830750
Molecular FormulaC19H15NO5
Molecular Weight337.33 g/mol
Exact Mass337.10
IUPAC Nameethyl 11-oxo-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-1(18),2,4(8),9,15(19),16-hexaene-17-carboxylate
SMILESCCOC(=O)c1cc2c3c(c1)c1cc4c(cc1c(=O)n3CC2)OCO4
InChIInChI=1S/C19H15NO5/c1-2-23-19(22)11-5-10-3-4-20-17(10)13(6-11)12-7-15-16(25-9-24-15)8-14(12)18(20)21/h5-8H,2-4,9H2,1H3
InChIKeyIKBPOTJEGSZYQW-UHFFFAOYSA-N
XLogP2.62
TPSA66.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.33
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze ethyl 11-oxo-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-1(18),2,4(8),9,15(19),16-hexaene-17-carboxylate with MolForge

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Related Compounds

17-methoxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-1(18),2,4(8),9,15(19),16-hexaen-11-one
CID 624508
ethyl 4-[(5-bromo-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)methyl]benzoate
CID 141294442
ethyl 4-(6-methyl-5-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-4-yl)benzoate
CID 102280851
ethyl 1-formyl-5,6-dihydro-[1,3]benzodioxolo[5,6-g]indolizine-2-carboxylate
CID 13380419
ethyl 2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-carboxylate
CID 116993198
ethyl 7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline-5-carboxylate
CID 46197385
(4-ethoxycarbonylphenyl)methyl 1,3-benzodioxole-5-carboxylate
CID 3926657
ethyl 6-propyl-1,3-benzodioxole-5-carboxylate
CID 91664941
ethyl 2-[6-(cyclohexanecarbonyl)-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]acetate
CID 10248406
ethyl 4-[4-(1,3-benzodioxol-5-yliminomethyl)-3-hydroxy-1-oxoisoquinolin-2-yl]benzoate
CID 2389975
ethyl 1,2-dimethyl-3,4-dihydro-2H-quinoline-6-carboxylate
CID 141309209
tetraethyl 33,34,35,36-tetraoctadecoxy-3,11,19,27-tetraoxapentacyclo[27.3.1.15,9.113,17.121,25]hexatriaconta-1(32),5,7,9(36),13,15,17(35),21(34),22,24,29(33),30-dodecaene-7,15,23,31-tetracarboxylate
CID 11499194

Frequently Asked Questions

What is the IUPAC name of ethyl 11-oxo-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-1(18),2,4(8),9,15(19),16-hexaene-17-carboxylate?
The IUPAC name of ethyl 11-oxo-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-1(18),2,4(8),9,15(19),16-hexaene-17-carboxylate (CID 10830750) is ethyl 11-oxo-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-1(18),2,4(8),9,15(19),16-hexaene-17-carboxylate.
What is the SMILES notation for ethyl 11-oxo-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-1(18),2,4(8),9,15(19),16-hexaene-17-carboxylate?
The canonical SMILES for ethyl 11-oxo-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-1(18),2,4(8),9,15(19),16-hexaene-17-carboxylate is CCOC(=O)c1cc2c3c(c1)c1cc4c(cc1c(=O)n3CC2)OCO4.
What is the InChIKey of ethyl 11-oxo-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-1(18),2,4(8),9,15(19),16-hexaene-17-carboxylate?
The InChIKey is IKBPOTJEGSZYQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO5/c1-2-23-19(22)11-5-10-3-4-20-17(10)13(6-11)12-7-15-16(25-9-24-15)8-14(12)18(20)21/h5-8H,2-4,9H2,1H3.
What are the key properties of ethyl 11-oxo-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-1(18),2,4(8),9,15(19),16-hexaene-17-carboxylate?
ethyl 11-oxo-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-1(18),2,4(8),9,15(19),16-hexaene-17-carboxylate has a molecular weight of 337.33 g/mol, XLogP of 2.62, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 11-oxo-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-1(18),2,4(8),9,15(19),16-hexaene-17-carboxylate is sourced from PubChem (CID 10830750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).