3,5-dimethyl-13-(4-oxochromen-3-yl)-8-phenyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione

C26H21N3O5 — CID 4975024

IUPAC3,5-dimethyl-13-(4-oxochromen-3-yl)-8-phenyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
SMILESCn1c(=O)c2c(-c3ccccc3)n3c(c2n(C)c1=O)C(c1coc2ccccc2c1=O)OCC3
InChIInChI=1S/C26H21N3O5/c1-27-21-19(25(31)28(2)26(27)32)20(15-8-4-3-5-9-15)29-12-13-33-24(22(21)29)17-14-34-18-11-7-6-10-16(18)23(17)30/h3-11,14,24H,12-13H2,1-2H3
InChIKeyDRQJDICMVHZGEG-UHFFFAOYSA-N
MW455.47 g/mol
LogP2.93
Rot. Bonds2

About 3,5-dimethyl-13-(4-oxochromen-3-yl)-8-phenyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione

3,5-dimethyl-13-(4-oxochromen-3-yl)-8-phenyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione (PubChem CID 4975024) has the molecular formula C26H21N3O5 and a molecular weight of 455.47 g/mol. Its IUPAC name is 3,5-dimethyl-13-(4-oxochromen-3-yl)-8-phenyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione.

Molecular Properties

Compound Name3,5-dimethyl-13-(4-oxochromen-3-yl)-8-phenyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
PubChem CID4975024
Molecular FormulaC26H21N3O5
Molecular Weight455.47 g/mol
Exact Mass455.15
IUPAC Name3,5-dimethyl-13-(4-oxochromen-3-yl)-8-phenyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
SMILESCn1c(=O)c2c(-c3ccccc3)n3c(c2n(C)c1=O)C(c1coc2ccccc2c1=O)OCC3
InChIInChI=1S/C26H21N3O5/c1-27-21-19(25(31)28(2)26(27)32)20(15-8-4-3-5-9-15)29-12-13-33-24(22(21)29)17-14-34-18-11-7-6-10-16(18)23(17)30/h3-11,14,24H,12-13H2,1-2H3
InChIKeyDRQJDICMVHZGEG-UHFFFAOYSA-N
XLogP2.93
TPSA88.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.47
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3,5-dimethyl-13-(4-oxochromen-3-yl)-8-phenyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-13-(4-oxochromen-3-yl)-8-phenyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione?
The IUPAC name of 3,5-dimethyl-13-(4-oxochromen-3-yl)-8-phenyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione (CID 4975024) is 3,5-dimethyl-13-(4-oxochromen-3-yl)-8-phenyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione.
What is the SMILES notation for 3,5-dimethyl-13-(4-oxochromen-3-yl)-8-phenyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione?
The canonical SMILES for 3,5-dimethyl-13-(4-oxochromen-3-yl)-8-phenyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione is Cn1c(=O)c2c(-c3ccccc3)n3c(c2n(C)c1=O)C(c1coc2ccccc2c1=O)OCC3.
What is the InChIKey of 3,5-dimethyl-13-(4-oxochromen-3-yl)-8-phenyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione?
The InChIKey is DRQJDICMVHZGEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O5/c1-27-21-19(25(31)28(2)26(27)32)20(15-8-4-3-5-9-15)29-12-13-33-24(22(21)29)17-14-34-18-11-7-6-10-16(18)23(17)30/h3-11,14,24H,12-13H2,1-2H3.
What are the key properties of 3,5-dimethyl-13-(4-oxochromen-3-yl)-8-phenyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione?
3,5-dimethyl-13-(4-oxochromen-3-yl)-8-phenyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione has a molecular weight of 455.47 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-13-(4-oxochromen-3-yl)-8-phenyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione is sourced from PubChem (CID 4975024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).