2,14-dioxa-5,8,11-triazabicyclo[13.3.1]nonadeca-1(19),15,17-triene-4,12-dione

C14H19N3O4 — CID 100915374

IUPAC2,14-dioxa-5,8,11-triazabicyclo[13.3.1]nonadeca-1(19),15,17-triene-4,12-dione
SMILESO=C1COc2cccc(c2)OCC(=O)NCCNCCN1
InChIInChI=1S/C14H19N3O4/c18-13-9-20-11-2-1-3-12(8-11)21-10-14(19)17-7-5-15-4-6-16-13/h1-3,8,15H,4-7,9-10H2,(H,16,18)(H,17,19)
InChIKeyDXURAQZAUINJTQ-UHFFFAOYSA-N
MW293.32 g/mol
LogP-0.72
Rot. Bonds

About 2,14-dioxa-5,8,11-triazabicyclo[13.3.1]nonadeca-1(19),15,17-triene-4,12-dione

2,14-dioxa-5,8,11-triazabicyclo[13.3.1]nonadeca-1(19),15,17-triene-4,12-dione (PubChem CID 100915374) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is 2,14-dioxa-5,8,11-triazabicyclo[13.3.1]nonadeca-1(19),15,17-triene-4,12-dione.

Molecular Properties

Compound Name2,14-dioxa-5,8,11-triazabicyclo[13.3.1]nonadeca-1(19),15,17-triene-4,12-dione
PubChem CID100915374
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Name2,14-dioxa-5,8,11-triazabicyclo[13.3.1]nonadeca-1(19),15,17-triene-4,12-dione
SMILESO=C1COc2cccc(c2)OCC(=O)NCCNCCN1
InChIInChI=1S/C14H19N3O4/c18-13-9-20-11-2-1-3-12(8-11)21-10-14(19)17-7-5-15-4-6-16-13/h1-3,8,15H,4-7,9-10H2,(H,16,18)(H,17,19)
InChIKeyDXURAQZAUINJTQ-UHFFFAOYSA-N
XLogP-0.72
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 5-0.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2,14-dioxa-5,8,11-triazabicyclo[13.3.1]nonadeca-1(19),15,17-triene-4,12-dione with MolForge

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Related Compounds

3,18,32,41-tetraoxa-6,9,12,15,35,38-hexazaheptacyclo[28.22.1.120,43.02,49.019,24.026,31.042,47]tetrapentaconta-1(52),2(49),19,21,23,26,28,30,42(47),43,45,50-dodecaene-5,16,34,39-tetrone
CID 11803408
13,27,41,55-tetraoxa-16,20,24,44,48,52-hexazaheptacyclo[37.17.1.111,29.05,56.07,12.028,33.035,40]octapentaconta-1,3,5(56),7(12),8,10,28(33),29,31,35(40),36,38-dodecaene-15,25,43,53-tetrone
CID 100982458
2,15-dioxa-5,12-diazabicyclo[14.4.0]icosa-1(20),16,18-triene-4,13-dione
CID 102178330
1,4,7,10-tetrazacyclotridecan-11-one
CID 12059274
22-amino-2,8,11,17-tetraoxa-5,14-diazabicyclo[16.3.1]docosa-1(22),18,20-triene-4,15-dione
CID 86077985
2,5,8,11-tetrazabicyclo[10.3.1]hexadeca-1(16),12,14-triene
CID 45118125
3-[(Z)-2-aminoethenyl]-5-methylidene-12,19-dioxa-2,4,6,15-tetrazatricyclo[18.3.1.17,11]pentacosa-1(24),3,7(25),8,10,20,22-heptaen-14-one
CID 173483172
3,12-dibenzyl-1-oxa-3,6,9,12,15-pentazacycloheptadecane-2,5,16-trione
CID 177459170
3-methyl-2,11,20-trioxa-5,14,23-triazatetracyclo[22.3.1.16,10.115,19]triaconta-1(27),6(30),7,9,15(29),16,18,24(28),25-nonaene-4,13,22-trione
CID 177498431
copper 3,6,9,12,18-pentazabicyclo[12.3.1]octadeca-1(18),14,16-triene-2,13-dione
CID 139245973
7-oxa-11,14,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaen-9-one
CID 159906571
2,5,9,12,18,21,25,28-octazatricyclo[27.3.1.113,17]tetratriaconta-1(33),13(34),14,16,29,31-hexaene
CID 101443368

Frequently Asked Questions

What is the IUPAC name of 2,14-dioxa-5,8,11-triazabicyclo[13.3.1]nonadeca-1(19),15,17-triene-4,12-dione?
The IUPAC name of 2,14-dioxa-5,8,11-triazabicyclo[13.3.1]nonadeca-1(19),15,17-triene-4,12-dione (CID 100915374) is 2,14-dioxa-5,8,11-triazabicyclo[13.3.1]nonadeca-1(19),15,17-triene-4,12-dione.
What is the SMILES notation for 2,14-dioxa-5,8,11-triazabicyclo[13.3.1]nonadeca-1(19),15,17-triene-4,12-dione?
The canonical SMILES for 2,14-dioxa-5,8,11-triazabicyclo[13.3.1]nonadeca-1(19),15,17-triene-4,12-dione is O=C1COc2cccc(c2)OCC(=O)NCCNCCN1.
What is the InChIKey of 2,14-dioxa-5,8,11-triazabicyclo[13.3.1]nonadeca-1(19),15,17-triene-4,12-dione?
The InChIKey is DXURAQZAUINJTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4/c18-13-9-20-11-2-1-3-12(8-11)21-10-14(19)17-7-5-15-4-6-16-13/h1-3,8,15H,4-7,9-10H2,(H,16,18)(H,17,19).
What are the key properties of 2,14-dioxa-5,8,11-triazabicyclo[13.3.1]nonadeca-1(19),15,17-triene-4,12-dione?
2,14-dioxa-5,8,11-triazabicyclo[13.3.1]nonadeca-1(19),15,17-triene-4,12-dione has a molecular weight of 293.32 g/mol, XLogP of -0.72, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,14-dioxa-5,8,11-triazabicyclo[13.3.1]nonadeca-1(19),15,17-triene-4,12-dione is sourced from PubChem (CID 100915374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).