9-phenyl-8-oxa-1,11,18,21,22,23-hexazabicyclo[18.3.0]tricosa-20,22-diene-7,10,17-trione

C22H30N6O4 — CID 132583518

IUPAC9-phenyl-8-oxa-1,11,18,21,22,23-hexazabicyclo[18.3.0]tricosa-20,22-diene-7,10,17-trione
SMILESO=C1CCCCCNC(=O)C(c2ccccc2)OC(=O)CCCCCn2nnnc2CN1
InChIInChI=1S/C22H30N6O4/c29-19-12-6-2-8-14-23-22(31)21(17-10-4-1-5-11-17)32-20(30)13-7-3-9-15-28-18(16-24-19)25-26-27-28/h1,4-5,10-11,21H,2-3,6-9,12-16H2,(H,23,31)(H,24,29)
InChIKeyVHOTVVSWDFRCKZ-UHFFFAOYSA-N
MW442.52 g/mol
LogP1.82
Rot. Bonds1

About 9-phenyl-8-oxa-1,11,18,21,22,23-hexazabicyclo[18.3.0]tricosa-20,22-diene-7,10,17-trione

9-phenyl-8-oxa-1,11,18,21,22,23-hexazabicyclo[18.3.0]tricosa-20,22-diene-7,10,17-trione (PubChem CID 132583518) has the molecular formula C22H30N6O4 and a molecular weight of 442.52 g/mol. Its IUPAC name is 9-phenyl-8-oxa-1,11,18,21,22,23-hexazabicyclo[18.3.0]tricosa-20,22-diene-7,10,17-trione.

Molecular Properties

Compound Name9-phenyl-8-oxa-1,11,18,21,22,23-hexazabicyclo[18.3.0]tricosa-20,22-diene-7,10,17-trione
PubChem CID132583518
Molecular FormulaC22H30N6O4
Molecular Weight442.52 g/mol
Exact Mass442.23
IUPAC Name9-phenyl-8-oxa-1,11,18,21,22,23-hexazabicyclo[18.3.0]tricosa-20,22-diene-7,10,17-trione
SMILESO=C1CCCCCNC(=O)C(c2ccccc2)OC(=O)CCCCCn2nnnc2CN1
InChIInChI=1S/C22H30N6O4/c29-19-12-6-2-8-14-23-22(31)21(17-10-4-1-5-11-17)32-20(30)13-7-3-9-15-28-18(16-24-19)25-26-27-28/h1,4-5,10-11,21H,2-3,6-9,12-16H2,(H,23,31)(H,24,29)
InChIKeyVHOTVVSWDFRCKZ-UHFFFAOYSA-N
XLogP1.82
TPSA128.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 9-phenyl-8-oxa-1,11,18,21,22,23-hexazabicyclo[18.3.0]tricosa-20,22-diene-7,10,17-trione?
The IUPAC name of 9-phenyl-8-oxa-1,11,18,21,22,23-hexazabicyclo[18.3.0]tricosa-20,22-diene-7,10,17-trione (CID 132583518) is 9-phenyl-8-oxa-1,11,18,21,22,23-hexazabicyclo[18.3.0]tricosa-20,22-diene-7,10,17-trione.
What is the SMILES notation for 9-phenyl-8-oxa-1,11,18,21,22,23-hexazabicyclo[18.3.0]tricosa-20,22-diene-7,10,17-trione?
The canonical SMILES for 9-phenyl-8-oxa-1,11,18,21,22,23-hexazabicyclo[18.3.0]tricosa-20,22-diene-7,10,17-trione is O=C1CCCCCNC(=O)C(c2ccccc2)OC(=O)CCCCCn2nnnc2CN1.
What is the InChIKey of 9-phenyl-8-oxa-1,11,18,21,22,23-hexazabicyclo[18.3.0]tricosa-20,22-diene-7,10,17-trione?
The InChIKey is VHOTVVSWDFRCKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O4/c29-19-12-6-2-8-14-23-22(31)21(17-10-4-1-5-11-17)32-20(30)13-7-3-9-15-28-18(16-24-19)25-26-27-28/h1,4-5,10-11,21H,2-3,6-9,12-16H2,(H,23,31)(H,24,29).
What are the key properties of 9-phenyl-8-oxa-1,11,18,21,22,23-hexazabicyclo[18.3.0]tricosa-20,22-diene-7,10,17-trione?
9-phenyl-8-oxa-1,11,18,21,22,23-hexazabicyclo[18.3.0]tricosa-20,22-diene-7,10,17-trione has a molecular weight of 442.52 g/mol, XLogP of 1.82, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-phenyl-8-oxa-1,11,18,21,22,23-hexazabicyclo[18.3.0]tricosa-20,22-diene-7,10,17-trione is sourced from PubChem (CID 132583518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).