6,9-dioxa-3,12,15-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,13-dione

C13H17N3O4 — CID 100950545

IUPAC6,9-dioxa-3,12,15-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,13-dione
SMILESO=C1NCCOCCOCCNC(=O)c2ncccc21
InChIInChI=1S/C13H17N3O4/c17-12-10-2-1-3-14-11(10)13(18)16-5-7-20-9-8-19-6-4-15-12/h1-3H,4-9H2,(H,15,17)(H,16,18)
InChIKeyTXTSYZWNSMLZAF-UHFFFAOYSA-N
MW279.30 g/mol
LogP-0.41
Rot. Bonds

About 6,9-dioxa-3,12,15-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,13-dione

6,9-dioxa-3,12,15-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,13-dione (PubChem CID 100950545) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is 6,9-dioxa-3,12,15-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,13-dione.

Molecular Properties

Compound Name6,9-dioxa-3,12,15-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,13-dione
PubChem CID100950545
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name6,9-dioxa-3,12,15-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,13-dione
SMILESO=C1NCCOCCOCCNC(=O)c2ncccc21
InChIInChI=1S/C13H17N3O4/c17-12-10-2-1-3-14-11(10)13(18)16-5-7-20-9-8-19-6-4-15-12/h1-3H,4-9H2,(H,15,17)(H,16,18)
InChIKeyTXTSYZWNSMLZAF-UHFFFAOYSA-N
XLogP-0.41
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 5-0.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6,9-dioxa-3,12,15-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,13-dione with MolForge

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Launch Full Analysis

Related Compounds

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CID 11000045
2,5,8,11,22,25-hexaoxa-19,28-diazatricyclo[28.4.0.012,17]tetratriaconta-1(34),12,14,16,30,32-hexaene-18,29-dione
CID 10505622
2,5,8,19,22-pentaoxa-16,25-diazatricyclo[25.4.0.09,14]hentriaconta-1(31),9,11,13,27,29-hexaene-15,26-dione
CID 100985413
(14Z)-6,9,12,17,20,23-hexaoxa-3,26,32-triazabicyclo[26.3.1]dotriaconta-1(32),14,28,30-tetraene-2,27-dione
CID 102236242
2,5,8-trioxa-16,19,22-triazatricyclo[22.4.0.09,14]octacosa-1(28),9,11,13,24,26-hexaene-15,23-dione
CID 15209318
9,12,15,18,21-pentaoxa-3,27-diazatricyclo[21.4.0.02,7]heptacosa-1(23),2(7),3,5,24,26-hexaene
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CID 6764
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CID 102340443
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CID 20617921
5,8,21,24,27-pentaoxa-2,11,18,30-tetrazatricyclo[29.4.0.012,17]pentatriaconta-1(35),12,14,16,31,33-hexaene
CID 11283208
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CID 59403478
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Frequently Asked Questions

What is the IUPAC name of 6,9-dioxa-3,12,15-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,13-dione?
The IUPAC name of 6,9-dioxa-3,12,15-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,13-dione (CID 100950545) is 6,9-dioxa-3,12,15-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,13-dione.
What is the SMILES notation for 6,9-dioxa-3,12,15-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,13-dione?
The canonical SMILES for 6,9-dioxa-3,12,15-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,13-dione is O=C1NCCOCCOCCNC(=O)c2ncccc21.
What is the InChIKey of 6,9-dioxa-3,12,15-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,13-dione?
The InChIKey is TXTSYZWNSMLZAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c17-12-10-2-1-3-14-11(10)13(18)16-5-7-20-9-8-19-6-4-15-12/h1-3H,4-9H2,(H,15,17)(H,16,18).
What are the key properties of 6,9-dioxa-3,12,15-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,13-dione?
6,9-dioxa-3,12,15-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,13-dione has a molecular weight of 279.30 g/mol, XLogP of -0.41, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,9-dioxa-3,12,15-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,13-dione is sourced from PubChem (CID 100950545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).