(16E)-9,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione

C19H26N4O4 — CID 143168840

IUPAC(16E)-9,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione
SMILESCC1(C)NC(=O)CNCCOc2ccccc2/C=C/CNC(=O)CNC1=O
InChIInChI=1S/C19H26N4O4/c1-19(2)18(26)22-13-16(24)21-9-5-7-14-6-3-4-8-15(14)27-11-10-20-12-17(25)23-19/h3-8,20H,9-13H2,1-2H3,(H,21,24)(H,22,26)(H,23,25)/b7-5+
InChIKeyJAJNQJBZWGTEJF-FNORWQNLSA-N
MW374.44 g/mol
LogP-0.19
Rot. Bonds

About (16E)-9,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione

(16E)-9,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione (PubChem CID 143168840) has the molecular formula C19H26N4O4 and a molecular weight of 374.44 g/mol. Its IUPAC name is (16E)-9,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione.

Molecular Properties

Compound Name(16E)-9,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione
PubChem CID143168840
Molecular FormulaC19H26N4O4
Molecular Weight374.44 g/mol
Exact Mass374.20
IUPAC Name(16E)-9,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione
SMILESCC1(C)NC(=O)CNCCOc2ccccc2/C=C/CNC(=O)CNC1=O
InChIInChI=1S/C19H26N4O4/c1-19(2)18(26)22-13-16(24)21-9-5-7-14-6-3-4-8-15(14)27-11-10-20-12-17(25)23-19/h3-8,20H,9-13H2,1-2H3,(H,21,24)(H,22,26)(H,23,25)/b7-5+
InChIKeyJAJNQJBZWGTEJF-FNORWQNLSA-N
XLogP-0.19
TPSA108.56 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 5-0.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (16E)-9,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (16E)-9,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione?
The IUPAC name of (16E)-9,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione (CID 143168840) is (16E)-9,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione.
What is the SMILES notation for (16E)-9,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione?
The canonical SMILES for (16E)-9,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione is CC1(C)NC(=O)CNCCOc2ccccc2/C=C/CNC(=O)CNC1=O.
What is the InChIKey of (16E)-9,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione?
The InChIKey is JAJNQJBZWGTEJF-FNORWQNLSA-N. The full InChI is InChI=1S/C19H26N4O4/c1-19(2)18(26)22-13-16(24)21-9-5-7-14-6-3-4-8-15(14)27-11-10-20-12-17(25)23-19/h3-8,20H,9-13H2,1-2H3,(H,21,24)(H,22,26)(H,23,25)/b7-5+.
What are the key properties of (16E)-9,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione?
(16E)-9,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione has a molecular weight of 374.44 g/mol, XLogP of -0.19, 0 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (16E)-9,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione is sourced from PubChem (CID 143168840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).