ethyl 14,21-dioxo-11-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1,3,5,7,12,15,17,19-octaene-12-carboxylate

C23H17NO4 — CID 102363988

IUPACethyl 14,21-dioxo-11-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1,3,5,7,12,15,17,19-octaene-12-carboxylate
SMILESCCOC(=O)c1c2c(c3n1CCc1ccccc1-3)C(=O)c1ccccc1C2=O
InChIInChI=1S/C23H17NO4/c1-2-28-23(27)20-18-17(21(25)15-9-5-6-10-16(15)22(18)26)19-14-8-4-3-7-13(14)11-12-24(19)20/h3-10H,2,11-12H2,1H3
InChIKeyKPNZXSVBZYLJSI-UHFFFAOYSA-N
MW371.39 g/mol
LogP3.66
Rot. Bonds2

About ethyl 14,21-dioxo-11-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1,3,5,7,12,15,17,19-octaene-12-carboxylate

ethyl 14,21-dioxo-11-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1,3,5,7,12,15,17,19-octaene-12-carboxylate (PubChem CID 102363988) has the molecular formula C23H17NO4 and a molecular weight of 371.39 g/mol. Its IUPAC name is ethyl 14,21-dioxo-11-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1,3,5,7,12,15,17,19-octaene-12-carboxylate.

Molecular Properties

Compound Nameethyl 14,21-dioxo-11-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1,3,5,7,12,15,17,19-octaene-12-carboxylate
PubChem CID102363988
Molecular FormulaC23H17NO4
Molecular Weight371.39 g/mol
Exact Mass371.12
IUPAC Nameethyl 14,21-dioxo-11-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1,3,5,7,12,15,17,19-octaene-12-carboxylate
SMILESCCOC(=O)c1c2c(c3n1CCc1ccccc1-3)C(=O)c1ccccc1C2=O
InChIInChI=1S/C23H17NO4/c1-2-28-23(27)20-18-17(21(25)15-9-5-6-10-16(15)22(18)26)19-14-8-4-3-7-13(14)11-12-24(19)20/h3-10H,2,11-12H2,1H3
InChIKeyKPNZXSVBZYLJSI-UHFFFAOYSA-N
XLogP3.66
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Analyze ethyl 14,21-dioxo-11-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1,3,5,7,12,15,17,19-octaene-12-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 13,15-dioxo-14-oxa-10-azatetracyclo[8.6.0.02,7.012,16]hexadeca-1(16),2,4,6,11-pentaene-11-carboxylate
CID 102203297
ethyl 7,12-dioxonaphtho[2,3-a]indolizine-6-carboxylate
CID 12067041
ethyl 2-naphthalen-1-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate
CID 141104085
ethyl (5E)-5-methyl-7-oxo-9,10-dihydro-8H-benzo[8]annulene-6-carboxylate
CID 25032997
ethyl 4-(9-oxofluorene-2-carbonyl)piperazine-1-carboxylate
CID 17446072
1,3,4-trimethyl-6,7-dihydrobenzo[a]quinolizin-2-one
CID 11459083
ethyl 11-oxobenzo[b]fluorene-10-carboxylate
CID 10946575
ethyl 2-(2-chlorophenyl)-8,9-dimethoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate
CID 20823058
ethyl 1-hydroxy-3-oxoindene-2-carboxylate
CID 54678237
ethyl 1-bromo-6,11-dioxotetracene-5-carboxylate
CID 101115877
ethyl 2-(bromomethyl)-3-methyl-4,5-dioxobenzo[e]indole-1-carboxylate
CID 141144049
5-bromo-12-phenyl-11-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1,3(8),4,6,12,15,17,19-octaene-14,21-dione
CID 164669690

Frequently Asked Questions

What is the IUPAC name of ethyl 14,21-dioxo-11-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1,3,5,7,12,15,17,19-octaene-12-carboxylate?
The IUPAC name of ethyl 14,21-dioxo-11-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1,3,5,7,12,15,17,19-octaene-12-carboxylate (CID 102363988) is ethyl 14,21-dioxo-11-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1,3,5,7,12,15,17,19-octaene-12-carboxylate.
What is the SMILES notation for ethyl 14,21-dioxo-11-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1,3,5,7,12,15,17,19-octaene-12-carboxylate?
The canonical SMILES for ethyl 14,21-dioxo-11-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1,3,5,7,12,15,17,19-octaene-12-carboxylate is CCOC(=O)c1c2c(c3n1CCc1ccccc1-3)C(=O)c1ccccc1C2=O.
What is the InChIKey of ethyl 14,21-dioxo-11-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1,3,5,7,12,15,17,19-octaene-12-carboxylate?
The InChIKey is KPNZXSVBZYLJSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17NO4/c1-2-28-23(27)20-18-17(21(25)15-9-5-6-10-16(15)22(18)26)19-14-8-4-3-7-13(14)11-12-24(19)20/h3-10H,2,11-12H2,1H3.
What are the key properties of ethyl 14,21-dioxo-11-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1,3,5,7,12,15,17,19-octaene-12-carboxylate?
ethyl 14,21-dioxo-11-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1,3,5,7,12,15,17,19-octaene-12-carboxylate has a molecular weight of 371.39 g/mol, XLogP of 3.66, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 14,21-dioxo-11-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1,3,5,7,12,15,17,19-octaene-12-carboxylate is sourced from PubChem (CID 102363988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).