4-ethyl-13,13-dimethyl-6-phenyl-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),9-triene-5,7-dione

C20H21N3O3 — CID 46726291

IUPAC4-ethyl-13,13-dimethyl-6-phenyl-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),9-triene-5,7-dione
SMILESCCn1c(=O)n(-c2ccccc2)c(=O)c2cc3c(nc21)CC(C)(C)OC3
InChIInChI=1S/C20H21N3O3/c1-4-22-17-15(10-13-12-26-20(2,3)11-16(13)21-17)18(24)23(19(22)25)14-8-6-5-7-9-14/h5-10H,4,11-12H2,1-3H3
InChIKeyUUMUTHYGJFFJCS-UHFFFAOYSA-N
MW351.41 g/mol
LogP2.42
Rot. Bonds2

About 4-ethyl-13,13-dimethyl-6-phenyl-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),9-triene-5,7-dione

4-ethyl-13,13-dimethyl-6-phenyl-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),9-triene-5,7-dione (PubChem CID 46726291) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is 4-ethyl-13,13-dimethyl-6-phenyl-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),9-triene-5,7-dione.

Molecular Properties

Compound Name4-ethyl-13,13-dimethyl-6-phenyl-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),9-triene-5,7-dione
PubChem CID46726291
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Name4-ethyl-13,13-dimethyl-6-phenyl-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),9-triene-5,7-dione
SMILESCCn1c(=O)n(-c2ccccc2)c(=O)c2cc3c(nc21)CC(C)(C)OC3
InChIInChI=1S/C20H21N3O3/c1-4-22-17-15(10-13-12-26-20(2,3)11-16(13)21-17)18(24)23(19(22)25)14-8-6-5-7-9-14/h5-10H,4,11-12H2,1-3H3
InChIKeyUUMUTHYGJFFJCS-UHFFFAOYSA-N
XLogP2.42
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-ethyl-13,13-dimethyl-6-phenyl-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),9-triene-5,7-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-13,13-dimethyl-6-phenyl-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),9-triene-5,7-dione?
The IUPAC name of 4-ethyl-13,13-dimethyl-6-phenyl-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),9-triene-5,7-dione (CID 46726291) is 4-ethyl-13,13-dimethyl-6-phenyl-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),9-triene-5,7-dione.
What is the SMILES notation for 4-ethyl-13,13-dimethyl-6-phenyl-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),9-triene-5,7-dione?
The canonical SMILES for 4-ethyl-13,13-dimethyl-6-phenyl-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),9-triene-5,7-dione is CCn1c(=O)n(-c2ccccc2)c(=O)c2cc3c(nc21)CC(C)(C)OC3.
What is the InChIKey of 4-ethyl-13,13-dimethyl-6-phenyl-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),9-triene-5,7-dione?
The InChIKey is UUMUTHYGJFFJCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3/c1-4-22-17-15(10-13-12-26-20(2,3)11-16(13)21-17)18(24)23(19(22)25)14-8-6-5-7-9-14/h5-10H,4,11-12H2,1-3H3.
What are the key properties of 4-ethyl-13,13-dimethyl-6-phenyl-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),9-triene-5,7-dione?
4-ethyl-13,13-dimethyl-6-phenyl-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),9-triene-5,7-dione has a molecular weight of 351.41 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-13,13-dimethyl-6-phenyl-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),9-triene-5,7-dione is sourced from PubChem (CID 46726291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).