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

C27H23N3O5 — CID 50746235

IUPAC3,5-dimethyl-8-(3-methylphenyl)-13-(4-oxochromen-3-yl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
SMILESCc1cccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3n2CCOC3c2coc3ccccc3c2=O)c1
InChIInChI=1S/C27H23N3O5/c1-15-7-6-8-16(13-15)21-20-22(28(2)27(33)29(3)26(20)32)23-25(34-12-11-30(21)23)18-14-35-19-10-5-4-9-17(19)24(18)31/h4-10,13-14,25H,11-12H2,1-3H3
InChIKeyJNZZBGOCVQMZMD-UHFFFAOYSA-N
MW469.50 g/mol
LogP3.24
Rot. Bonds2

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

3,5-dimethyl-8-(3-methylphenyl)-13-(4-oxochromen-3-yl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione (PubChem CID 50746235) has the molecular formula C27H23N3O5 and a molecular weight of 469.50 g/mol. Its IUPAC name is 3,5-dimethyl-8-(3-methylphenyl)-13-(4-oxochromen-3-yl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione.

Molecular Properties

Compound Name3,5-dimethyl-8-(3-methylphenyl)-13-(4-oxochromen-3-yl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
PubChem CID50746235
Molecular FormulaC27H23N3O5
Molecular Weight469.50 g/mol
Exact Mass469.16
IUPAC Name3,5-dimethyl-8-(3-methylphenyl)-13-(4-oxochromen-3-yl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
SMILESCc1cccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3n2CCOC3c2coc3ccccc3c2=O)c1
InChIInChI=1S/C27H23N3O5/c1-15-7-6-8-16(13-15)21-20-22(28(2)27(33)29(3)26(20)32)23-25(34-12-11-30(21)23)18-14-35-19-10-5-4-9-17(19)24(18)31/h4-10,13-14,25H,11-12H2,1-3H3
InChIKeyJNZZBGOCVQMZMD-UHFFFAOYSA-N
XLogP3.24
TPSA88.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.50
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-8-(3-methylphenyl)-13-(4-oxochromen-3-yl)-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-8-(3-methylphenyl)-13-(4-oxochromen-3-yl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione (CID 50746235) is 3,5-dimethyl-8-(3-methylphenyl)-13-(4-oxochromen-3-yl)-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-8-(3-methylphenyl)-13-(4-oxochromen-3-yl)-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-8-(3-methylphenyl)-13-(4-oxochromen-3-yl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione is Cc1cccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3n2CCOC3c2coc3ccccc3c2=O)c1.
What is the InChIKey of 3,5-dimethyl-8-(3-methylphenyl)-13-(4-oxochromen-3-yl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione?
The InChIKey is JNZZBGOCVQMZMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O5/c1-15-7-6-8-16(13-15)21-20-22(28(2)27(33)29(3)26(20)32)23-25(34-12-11-30(21)23)18-14-35-19-10-5-4-9-17(19)24(18)31/h4-10,13-14,25H,11-12H2,1-3H3.
What are the key properties of 3,5-dimethyl-8-(3-methylphenyl)-13-(4-oxochromen-3-yl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione?
3,5-dimethyl-8-(3-methylphenyl)-13-(4-oxochromen-3-yl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione has a molecular weight of 469.50 g/mol, XLogP of 3.24, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-8-(3-methylphenyl)-13-(4-oxochromen-3-yl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione is sourced from PubChem (CID 50746235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).