6,8-dioxa-13-azapentacyclo[11.7.0.01,17.03,11.05,9]icosa-3,5(9),10-trien-14-one

C17H19NO3 — CID 558834

IUPAC6,8-dioxa-13-azapentacyclo[11.7.0.01,17.03,11.05,9]icosa-3,5(9),10-trien-14-one
SMILESO=C1CCC2CCCC23Cc2cc4c(cc2CN13)OCO4
InChIInChI=1S/C17H19NO3/c19-16-4-3-13-2-1-5-17(13)8-11-6-14-15(21-10-20-14)7-12(11)9-18(16)17/h6-7,13H,1-5,8-10H2
InChIKeyCFWGLDSLRJKBFH-UHFFFAOYSA-N
MW285.34 g/mol
LogP2.63
Rot. Bonds

About 6,8-dioxa-13-azapentacyclo[11.7.0.01,17.03,11.05,9]icosa-3,5(9),10-trien-14-one

6,8-dioxa-13-azapentacyclo[11.7.0.01,17.03,11.05,9]icosa-3,5(9),10-trien-14-one (PubChem CID 558834) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is 6,8-dioxa-13-azapentacyclo[11.7.0.01,17.03,11.05,9]icosa-3,5(9),10-trien-14-one.

Molecular Properties

Compound Name6,8-dioxa-13-azapentacyclo[11.7.0.01,17.03,11.05,9]icosa-3,5(9),10-trien-14-one
PubChem CID558834
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Name6,8-dioxa-13-azapentacyclo[11.7.0.01,17.03,11.05,9]icosa-3,5(9),10-trien-14-one
SMILESO=C1CCC2CCCC23Cc2cc4c(cc2CN13)OCO4
InChIInChI=1S/C17H19NO3/c19-16-4-3-13-2-1-5-17(13)8-11-6-14-15(21-10-20-14)7-12(11)9-18(16)17/h6-7,13H,1-5,8-10H2
InChIKeyCFWGLDSLRJKBFH-UHFFFAOYSA-N
XLogP2.63
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,16S)-5,7-dioxa-13-azapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9-trien-14-one
CID 10957069
(2S,3R,4S,6S)-3,4-dihydroxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),13,15(19)-trien-9-one
CID 11209315
(1R)-5,7-dioxa-12-azatetracyclo[10.5.2.02,10.04,8]nonadeca-2,4(8),9-triene-13,17-dione
CID 102210969
(7aR,10aS)-1,3,4,7,7a,8,9,10-octahydrocyclopenta[i]indolizine-2,6-dione
CID 45276018
(1S,16S,19S)-19-hydroxy-5,7-dioxa-13-azapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9-trien-14-one
CID 11748617
6-amino-5,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-7-one
CID 121215736
(1S,15S,19R)-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9-trien-13-one
CID 12068655
(6S)-3-hydroxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),2,13,15(19)-tetraene-4,11-dione
CID 175665034
spiro[5,7-dihydrocyclopenta[f][1,3]benzodioxole-6,4'-piperidine]
CID 166736064
N-cyclopropyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-6-carboxamide
CID 110616138
benzyl (2R,5R,6R)-4,9-dioxo-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),13,15(19)-triene-5-carboxylate
CID 101171933
benzyl (2S,6R)-4,9-dioxo-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),13,15(19)-triene-5-carboxylate
CID 101171929

Frequently Asked Questions

What is the IUPAC name of 6,8-dioxa-13-azapentacyclo[11.7.0.01,17.03,11.05,9]icosa-3,5(9),10-trien-14-one?
The IUPAC name of 6,8-dioxa-13-azapentacyclo[11.7.0.01,17.03,11.05,9]icosa-3,5(9),10-trien-14-one (CID 558834) is 6,8-dioxa-13-azapentacyclo[11.7.0.01,17.03,11.05,9]icosa-3,5(9),10-trien-14-one.
What is the SMILES notation for 6,8-dioxa-13-azapentacyclo[11.7.0.01,17.03,11.05,9]icosa-3,5(9),10-trien-14-one?
The canonical SMILES for 6,8-dioxa-13-azapentacyclo[11.7.0.01,17.03,11.05,9]icosa-3,5(9),10-trien-14-one is O=C1CCC2CCCC23Cc2cc4c(cc2CN13)OCO4.
What is the InChIKey of 6,8-dioxa-13-azapentacyclo[11.7.0.01,17.03,11.05,9]icosa-3,5(9),10-trien-14-one?
The InChIKey is CFWGLDSLRJKBFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3/c19-16-4-3-13-2-1-5-17(13)8-11-6-14-15(21-10-20-14)7-12(11)9-18(16)17/h6-7,13H,1-5,8-10H2.
What are the key properties of 6,8-dioxa-13-azapentacyclo[11.7.0.01,17.03,11.05,9]icosa-3,5(9),10-trien-14-one?
6,8-dioxa-13-azapentacyclo[11.7.0.01,17.03,11.05,9]icosa-3,5(9),10-trien-14-one has a molecular weight of 285.34 g/mol, XLogP of 2.63, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dioxa-13-azapentacyclo[11.7.0.01,17.03,11.05,9]icosa-3,5(9),10-trien-14-one is sourced from PubChem (CID 558834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).