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

C21H19NO5 — CID 145147637

IUPAC17,18-dimethoxy-5,7-dioxa-14-azapentacyclo[12.8.0.02,10.04,8.016,21]docosa-1(22),2,4(8),9,16(21),17,19-heptaen-15-one
SMILESCOc1ccc2cc3n(c(=O)c2c1OC)CCCc1cc2c(cc1-3)OCO2
InChIInChI=1S/C21H19NO5/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/h5-6,8-10H,3-4,7,11H2,1-2H3
InChIKeyGBVJNVUMLUCSSQ-UHFFFAOYSA-N
MW365.39 g/mol
LogP3.36
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),9,16(21),17,19-heptaen-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),9,16(21),17,19-heptaen-15-one (PubChem CID 145147637) has the molecular formula C21H19NO5 and a molecular weight of 365.39 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),9,16(21),17,19-heptaen-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),9,16(21),17,19-heptaen-15-one
PubChem CID145147637
Molecular FormulaC21H19NO5
Molecular Weight365.39 g/mol
Exact Mass365.13
IUPAC Name17,18-dimethoxy-5,7-dioxa-14-azapentacyclo[12.8.0.02,10.04,8.016,21]docosa-1(22),2,4(8),9,16(21),17,19-heptaen-15-one
SMILESCOc1ccc2cc3n(c(=O)c2c1OC)CCCc1cc2c(cc1-3)OCO2
InChIInChI=1S/C21H19NO5/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/h5-6,8-10H,3-4,7,11H2,1-2H3
InChIKeyGBVJNVUMLUCSSQ-UHFFFAOYSA-N
XLogP3.36
TPSA58.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 53.36
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),9,16(21),17,19-heptaen-15-one with MolForge

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Related Compounds

22-bromo-17,18-dimethoxy-5,7-dioxa-14-azapentacyclo[12.8.0.02,10.04,8.016,21]docosa-1(22),2,4(8),9,16(21),17,19-heptaen-15-one;ethane
CID 145147642
14-ethyl-16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene
CID 10597089
2-(16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-14-yl)acetic acid
CID 3449604
16,17-dimethoxy-14-propyl-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene
CID 10693093
17,18-dimethoxy-5,7,11-trioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15,17,19-heptaen-14-one
CID 102133291
16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene
CID 90118391
(14S)-14-deuterio-16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene
CID 176792518
16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene;hydrobromide
CID 146171767
4-(1,3-benzodioxol-5-yl)-5,6-dimethoxy-1H-benzo[f][2]benzofuran-3-one
CID 11122050
7,8-dimethoxy-11-methyl-17,19-dioxa-11-azatetracyclo[12.7.0.04,9.016,20]henicosa-1(21),4(9),5,7,14,16(20)-hexaen-2-one;sulfuric acid
CID 25210836
16,17-dimethoxy-14,21-dimethyl-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene
CID 24826126
13-ethyl-2,3-dihydroxy-9,10-dimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-8-one
CID 70831135

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),9,16(21),17,19-heptaen-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),9,16(21),17,19-heptaen-15-one (CID 145147637) is 17,18-dimethoxy-5,7-dioxa-14-azapentacyclo[12.8.0.02,10.04,8.016,21]docosa-1(22),2,4(8),9,16(21),17,19-heptaen-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),9,16(21),17,19-heptaen-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),9,16(21),17,19-heptaen-15-one is COc1ccc2cc3n(c(=O)c2c1OC)CCCc1cc2c(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),9,16(21),17,19-heptaen-15-one?
The InChIKey is GBVJNVUMLUCSSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO5/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/h5-6,8-10H,3-4,7,11H2,1-2H3.
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),9,16(21),17,19-heptaen-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),9,16(21),17,19-heptaen-15-one has a molecular weight of 365.39 g/mol, XLogP of 3.36, 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),9,16(21),17,19-heptaen-15-one is sourced from PubChem (CID 145147637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).