9-(4-methoxyphenyl)-2-oxa-4,6,12,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,13-tetraene-7,11-dione

C16H12N4O4 — CID 3628478

IUPAC9-(4-methoxyphenyl)-2-oxa-4,6,12,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,13-tetraene-7,11-dione
SMILESCOc1ccc(C2c3c(nc[nH]c3=O)Oc3nc[nH]c(=O)c32)cc1
InChIInChI=1S/C16H12N4O4/c1-23-9-4-2-8(3-5-9)10-11-13(21)17-6-19-15(11)24-16-12(10)14(22)18-7-20-16/h2-7,10H,1H3,(H,17,19,21)(H,18,20,22)
InChIKeyVRRCMNOMRRSFHO-UHFFFAOYSA-N
MW324.30 g/mol
LogP1.15
Rot. Bonds2

About 9-(4-methoxyphenyl)-2-oxa-4,6,12,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,13-tetraene-7,11-dione

9-(4-methoxyphenyl)-2-oxa-4,6,12,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,13-tetraene-7,11-dione (PubChem CID 3628478) has the molecular formula C16H12N4O4 and a molecular weight of 324.30 g/mol. Its IUPAC name is 9-(4-methoxyphenyl)-2-oxa-4,6,12,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,13-tetraene-7,11-dione.

Molecular Properties

Compound Name9-(4-methoxyphenyl)-2-oxa-4,6,12,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,13-tetraene-7,11-dione
PubChem CID3628478
Molecular FormulaC16H12N4O4
Molecular Weight324.30 g/mol
Exact Mass324.09
IUPAC Name9-(4-methoxyphenyl)-2-oxa-4,6,12,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,13-tetraene-7,11-dione
SMILESCOc1ccc(C2c3c(nc[nH]c3=O)Oc3nc[nH]c(=O)c32)cc1
InChIInChI=1S/C16H12N4O4/c1-23-9-4-2-8(3-5-9)10-11-13(21)17-6-19-15(11)24-16-12(10)14(22)18-7-20-16/h2-7,10H,1H3,(H,17,19,21)(H,18,20,22)
InChIKeyVRRCMNOMRRSFHO-UHFFFAOYSA-N
XLogP1.15
TPSA109.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.30
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 9-(4-methoxyphenyl)-2-oxa-4,6,12,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,13-tetraene-7,11-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-(4-methoxyphenyl)-2-oxa-4,6,12,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,13-tetraene-7,11-dione?
The IUPAC name of 9-(4-methoxyphenyl)-2-oxa-4,6,12,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,13-tetraene-7,11-dione (CID 3628478) is 9-(4-methoxyphenyl)-2-oxa-4,6,12,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,13-tetraene-7,11-dione.
What is the SMILES notation for 9-(4-methoxyphenyl)-2-oxa-4,6,12,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,13-tetraene-7,11-dione?
The canonical SMILES for 9-(4-methoxyphenyl)-2-oxa-4,6,12,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,13-tetraene-7,11-dione is COc1ccc(C2c3c(nc[nH]c3=O)Oc3nc[nH]c(=O)c32)cc1.
What is the InChIKey of 9-(4-methoxyphenyl)-2-oxa-4,6,12,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,13-tetraene-7,11-dione?
The InChIKey is VRRCMNOMRRSFHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O4/c1-23-9-4-2-8(3-5-9)10-11-13(21)17-6-19-15(11)24-16-12(10)14(22)18-7-20-16/h2-7,10H,1H3,(H,17,19,21)(H,18,20,22).
What are the key properties of 9-(4-methoxyphenyl)-2-oxa-4,6,12,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,13-tetraene-7,11-dione?
9-(4-methoxyphenyl)-2-oxa-4,6,12,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,13-tetraene-7,11-dione has a molecular weight of 324.30 g/mol, XLogP of 1.15, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-methoxyphenyl)-2-oxa-4,6,12,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,13-tetraene-7,11-dione is sourced from PubChem (CID 3628478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).