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

C19H15NO6 — CID 102133291

IUPAC17,18-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
SMILESCOc1cc2cc3n(c(=O)c2cc1OC)COc1cc2c(cc1-3)OCO2
InChIInChI=1S/C19H15NO6/c1-22-15-4-10-3-13-12-6-17-18(26-9-25-17)7-14(12)24-8-20(13)19(21)11(10)5-16(15)23-2/h3-7H,8-9H2,1-2H3
InChIKeyKQOPPKWCOQLATA-UHFFFAOYSA-N
MW353.33 g/mol
LogP2.76
Rot. Bonds2

About 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

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 (PubChem CID 102133291) has the molecular formula C19H15NO6 and a molecular weight of 353.33 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name17,18-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
PubChem CID102133291
Molecular FormulaC19H15NO6
Molecular Weight353.33 g/mol
Exact Mass353.09
IUPAC Name17,18-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
SMILESCOc1cc2cc3n(c(=O)c2cc1OC)COc1cc2c(cc1-3)OCO2
InChIInChI=1S/C19H15NO6/c1-22-15-4-10-3-13-12-6-17-18(26-9-25-17)7-14(12)24-8-20(13)19(21)11(10)5-16(15)23-2/h3-7H,8-9H2,1-2H3
InChIKeyKQOPPKWCOQLATA-UHFFFAOYSA-N
XLogP2.76
TPSA68.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.33
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

3-(6-ethenyl-1,3-benzodioxol-5-yl)-6,7-dimethoxy-2-prop-2-enylisoquinolin-1-one
CID 53497030
3-hydroxy-2,10,11-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-8-one
CID 46848859
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
6,7-dimethoxy-3-[6-(methoxymethoxymethyl)-1,3-benzodioxol-5-yl]-2H-isoquinolin-1-one
CID 11749917
(11E)-15,16-dimethoxy-20-methyl-11-propylidene-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaen-19-one
CID 58747642
20-(4-hydroxycyclohexyl)-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione
CID 155806071
20-ethyl-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaen-19-one
CID 10618823
15,16-dimethoxy-20-[(3R)-oxolan-3-yl]-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione
CID 155810361
6,7-dimethoxy-2,3-dimethylisoquinolin-1-one
CID 5257820
3-(1,3-benzodioxol-5-yl)-6,7-dimethoxyquinazolin-4-one
CID 7749326
17,18-dimethoxy-14-methyl-5,7,11-trioxa-21-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,13,15,17,19-octaene;hydrochloride
CID 167810496
4,5,6-trimethoxy-18,20-dioxa-11-azapentacyclo[13.7.0.02,7.09,13.017,21]docosa-1(22),2,4,6,8,13,15,17(21)-octaene-10,12-dione
CID 77461232

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc2cc3n(c(=O)c2cc1OC)COc1cc2c(cc1-3)OCO2.
What is the InChIKey of 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?
The InChIKey is KQOPPKWCOQLATA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO6/c1-22-15-4-10-3-13-12-6-17-18(26-9-25-17)7-14(12)24-8-20(13)19(21)11(10)5-16(15)23-2/h3-7H,8-9H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 353.33 g/mol, XLogP of 2.76, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 102133291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).