17,18-dimethoxy-5,7-dioxa-14-azapentacyclo[12.8.0.02,10.04,8.016,21]docosa-1(22),2,4(8),9,11,16(21),17,19-octaen-15-one

C21H17NO5 — CID 56665204

IUPAC17,18-dimethoxy-5,7-dioxa-14-azapentacyclo[12.8.0.02,10.04,8.016,21]docosa-1(22),2,4(8),9,11,16(21),17,19-octaen-15-one
SMILESCOc1ccc2cc3n(c(=O)c2c1OC)CC=Cc1cc2c(cc1-3)OCO2
InChIInChI=1S/C21H17NO5/c1-24-16-6-5-13-8-15-14-10-18-17(26-11-27-18)9-12(14)4-3-7-22(15)21(23)19(13)20(16)25-2/h3-6,8-10H,7,11H2,1-2H3
InChIKeyQMRSBPQDFKHEBN-UHFFFAOYSA-N
MW363.37 g/mol
LogP3.44
Rot. Bonds2

About 17,18-dimethoxy-5,7-dioxa-14-azapentacyclo[12.8.0.02,10.04,8.016,21]docosa-1(22),2,4(8),9,11,16(21),17,19-octaen-15-one

17,18-dimethoxy-5,7-dioxa-14-azapentacyclo[12.8.0.02,10.04,8.016,21]docosa-1(22),2,4(8),9,11,16(21),17,19-octaen-15-one (PubChem CID 56665204) has the molecular formula C21H17NO5 and a molecular weight of 363.37 g/mol. Its IUPAC name is 17,18-dimethoxy-5,7-dioxa-14-azapentacyclo[12.8.0.02,10.04,8.016,21]docosa-1(22),2,4(8),9,11,16(21),17,19-octaen-15-one.

Molecular Properties

Compound Name17,18-dimethoxy-5,7-dioxa-14-azapentacyclo[12.8.0.02,10.04,8.016,21]docosa-1(22),2,4(8),9,11,16(21),17,19-octaen-15-one
PubChem CID56665204
Molecular FormulaC21H17NO5
Molecular Weight363.37 g/mol
Exact Mass363.11
IUPAC Name17,18-dimethoxy-5,7-dioxa-14-azapentacyclo[12.8.0.02,10.04,8.016,21]docosa-1(22),2,4(8),9,11,16(21),17,19-octaen-15-one
SMILESCOc1ccc2cc3n(c(=O)c2c1OC)CC=Cc1cc2c(cc1-3)OCO2
InChIInChI=1S/C21H17NO5/c1-24-16-6-5-13-8-15-14-10-18-17(26-11-27-18)9-12(14)4-3-7-22(15)21(23)19(13)20(16)25-2/h3-6,8-10H,7,11H2,1-2H3
InChIKeyQMRSBPQDFKHEBN-UHFFFAOYSA-N
XLogP3.44
TPSA58.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 17,18-dimethoxy-5,7-dioxa-14-azapentacyclo[12.8.0.02,10.04,8.016,21]docosa-1(22),2,4(8),9,11,16(21),17,19-octaen-15-one with MolForge

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Related Compounds

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3-(6-Ethenyl-1,3-benzodioxol-5-yl)-7,8-dimethoxy-2-methylisoquinolin-1-one
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Frequently Asked Questions

What is the IUPAC name of 17,18-dimethoxy-5,7-dioxa-14-azapentacyclo[12.8.0.02,10.04,8.016,21]docosa-1(22),2,4(8),9,11,16(21),17,19-octaen-15-one?
The IUPAC name of 17,18-dimethoxy-5,7-dioxa-14-azapentacyclo[12.8.0.02,10.04,8.016,21]docosa-1(22),2,4(8),9,11,16(21),17,19-octaen-15-one (CID 56665204) is 17,18-dimethoxy-5,7-dioxa-14-azapentacyclo[12.8.0.02,10.04,8.016,21]docosa-1(22),2,4(8),9,11,16(21),17,19-octaen-15-one.
What is the SMILES notation for 17,18-dimethoxy-5,7-dioxa-14-azapentacyclo[12.8.0.02,10.04,8.016,21]docosa-1(22),2,4(8),9,11,16(21),17,19-octaen-15-one?
The canonical SMILES for 17,18-dimethoxy-5,7-dioxa-14-azapentacyclo[12.8.0.02,10.04,8.016,21]docosa-1(22),2,4(8),9,11,16(21),17,19-octaen-15-one is COc1ccc2cc3n(c(=O)c2c1OC)CC=Cc1cc2c(cc1-3)OCO2.
What is the InChIKey of 17,18-dimethoxy-5,7-dioxa-14-azapentacyclo[12.8.0.02,10.04,8.016,21]docosa-1(22),2,4(8),9,11,16(21),17,19-octaen-15-one?
The InChIKey is QMRSBPQDFKHEBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO5/c1-24-16-6-5-13-8-15-14-10-18-17(26-11-27-18)9-12(14)4-3-7-22(15)21(23)19(13)20(16)25-2/h3-6,8-10H,7,11H2,1-2H3.
What are the key properties of 17,18-dimethoxy-5,7-dioxa-14-azapentacyclo[12.8.0.02,10.04,8.016,21]docosa-1(22),2,4(8),9,11,16(21),17,19-octaen-15-one?
17,18-dimethoxy-5,7-dioxa-14-azapentacyclo[12.8.0.02,10.04,8.016,21]docosa-1(22),2,4(8),9,11,16(21),17,19-octaen-15-one has a molecular weight of 363.37 g/mol, XLogP of 3.44, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 17,18-dimethoxy-5,7-dioxa-14-azapentacyclo[12.8.0.02,10.04,8.016,21]docosa-1(22),2,4(8),9,11,16(21),17,19-octaen-15-one is sourced from PubChem (CID 56665204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).