19-azatricyclo[12.3.1.16,9]nonadeca-1(17),6,8,14-tetraene-16,18-dione

C18H21NO2 — CID 102185156

IUPAC19-azatricyclo[12.3.1.16,9]nonadeca-1(17),6,8,14-tetraene-16,18-dione
SMILESO=C1C=C2CCCCc3ccc([nH]3)CCCCC(=C1)C2=O
InChIInChI=1S/C18H21NO2/c20-17-11-13-5-1-3-7-15-9-10-16(19-15)8-4-2-6-14(12-17)18(13)21/h9-12,19H,1-8H2
InChIKeyOEULMRHPFBXBMI-UHFFFAOYSA-N
MW283.37 g/mol
LogP3.46
Rot. Bonds

About 19-azatricyclo[12.3.1.16,9]nonadeca-1(17),6,8,14-tetraene-16,18-dione

19-azatricyclo[12.3.1.16,9]nonadeca-1(17),6,8,14-tetraene-16,18-dione (PubChem CID 102185156) has the molecular formula C18H21NO2 and a molecular weight of 283.37 g/mol. Its IUPAC name is 19-azatricyclo[12.3.1.16,9]nonadeca-1(17),6,8,14-tetraene-16,18-dione.

Molecular Properties

Compound Name19-azatricyclo[12.3.1.16,9]nonadeca-1(17),6,8,14-tetraene-16,18-dione
PubChem CID102185156
Molecular FormulaC18H21NO2
Molecular Weight283.37 g/mol
Exact Mass283.16
IUPAC Name19-azatricyclo[12.3.1.16,9]nonadeca-1(17),6,8,14-tetraene-16,18-dione
SMILESO=C1C=C2CCCCc3ccc([nH]3)CCCCC(=C1)C2=O
InChIInChI=1S/C18H21NO2/c20-17-11-13-5-1-3-7-15-9-10-16(19-15)8-4-2-6-14(12-17)18(13)21/h9-12,19H,1-8H2
InChIKeyOEULMRHPFBXBMI-UHFFFAOYSA-N
XLogP3.46
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Related Compounds

tricyclo[13.3.1.14,8]icosa-1(18),4,7,15-tetraene-6,17,19,20-tetrone
CID 15759179
tricyclo[10.3.1.14,8]heptadeca-1(15),4,7,12-tetraene-6,14,16,17-tetrone
CID 10107799
5,6-dihydro-4H-pentalen-2-one
CID 12679298
12-azabicyclo[7.2.1]dodeca-1(11),9-dien-2-one
CID 23258029
(1Z,25Z)-9,18-dioxatetracyclo[24.3.1.03,8.019,24]triaconta-1,3,5,7,19,21,23,25-octaen-30-one
CID 177476472
3,9,29,35-tetraoxaundecacyclo[35.15.7.711,27.117,21.143,47.154,58.02,49.010,15.023,28.036,41.163,67]heptaconta-1(52),2(49),10(15),11,13,17,20,23(28),24,26,36(41),37,39,43,46,50,54,57,63,66-icosaene-19,45,56,60,61,65,69,70-octone
CID 101139016
(10E)-2,4,5,6-tetramethyl-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaene-3,20,22-trione
CID 173194772
13,15-diazabicyclo[10.2.1]pentadeca-1(14),12-diene;isoindole-1,3-dione;hydrobromide
CID 173084007
7-chloro-1,4,5,6-tetrahydroindol-2-one
CID 12813897
(3-oxocyclohexen-1-yl) methanesulfonate
CID 12641942
7,7-dimethyl-1,2,3,6-tetrahydroazulen-5-one
CID 123703518
azepane-2,7-dione;ethane
CID 145404800

Frequently Asked Questions

What is the IUPAC name of 19-azatricyclo[12.3.1.16,9]nonadeca-1(17),6,8,14-tetraene-16,18-dione?
The IUPAC name of 19-azatricyclo[12.3.1.16,9]nonadeca-1(17),6,8,14-tetraene-16,18-dione (CID 102185156) is 19-azatricyclo[12.3.1.16,9]nonadeca-1(17),6,8,14-tetraene-16,18-dione.
What is the SMILES notation for 19-azatricyclo[12.3.1.16,9]nonadeca-1(17),6,8,14-tetraene-16,18-dione?
The canonical SMILES for 19-azatricyclo[12.3.1.16,9]nonadeca-1(17),6,8,14-tetraene-16,18-dione is O=C1C=C2CCCCc3ccc([nH]3)CCCCC(=C1)C2=O.
What is the InChIKey of 19-azatricyclo[12.3.1.16,9]nonadeca-1(17),6,8,14-tetraene-16,18-dione?
The InChIKey is OEULMRHPFBXBMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO2/c20-17-11-13-5-1-3-7-15-9-10-16(19-15)8-4-2-6-14(12-17)18(13)21/h9-12,19H,1-8H2.
What are the key properties of 19-azatricyclo[12.3.1.16,9]nonadeca-1(17),6,8,14-tetraene-16,18-dione?
19-azatricyclo[12.3.1.16,9]nonadeca-1(17),6,8,14-tetraene-16,18-dione has a molecular weight of 283.37 g/mol, XLogP of 3.46, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 19-azatricyclo[12.3.1.16,9]nonadeca-1(17),6,8,14-tetraene-16,18-dione is sourced from PubChem (CID 102185156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).