12,14-dimethyl-9-(5-methylfuran-2-yl)-17-phenyl-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione

C26H21N3O4 — CID 53391643

IUPAC12,14-dimethyl-9-(5-methylfuran-2-yl)-17-phenyl-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
SMILESCc1ccc(C2Oc3ccccc3-n3c(-c4ccccc4)c4c(=O)n(C)c(=O)n(C)c4c32)o1
InChIInChI=1S/C26H21N3O4/c1-15-13-14-19(32-15)24-23-22-20(25(30)28(3)26(31)27(22)2)21(16-9-5-4-6-10-16)29(23)17-11-7-8-12-18(17)33-24/h4-14,24H,1-3H3
InChIKeyBZTYLVNAMCOAAZ-UHFFFAOYSA-N
MW439.47 g/mol
LogP4.08
Rot. Bonds2

About 12,14-dimethyl-9-(5-methylfuran-2-yl)-17-phenyl-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione

12,14-dimethyl-9-(5-methylfuran-2-yl)-17-phenyl-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione (PubChem CID 53391643) has the molecular formula C26H21N3O4 and a molecular weight of 439.47 g/mol. Its IUPAC name is 12,14-dimethyl-9-(5-methylfuran-2-yl)-17-phenyl-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione.

Molecular Properties

Compound Name12,14-dimethyl-9-(5-methylfuran-2-yl)-17-phenyl-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
PubChem CID53391643
Molecular FormulaC26H21N3O4
Molecular Weight439.47 g/mol
Exact Mass439.15
IUPAC Name12,14-dimethyl-9-(5-methylfuran-2-yl)-17-phenyl-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
SMILESCc1ccc(C2Oc3ccccc3-n3c(-c4ccccc4)c4c(=O)n(C)c(=O)n(C)c4c32)o1
InChIInChI=1S/C26H21N3O4/c1-15-13-14-19(32-15)24-23-22-20(25(30)28(3)26(31)27(22)2)21(16-9-5-4-6-10-16)29(23)17-11-7-8-12-18(17)33-24/h4-14,24H,1-3H3
InChIKeyBZTYLVNAMCOAAZ-UHFFFAOYSA-N
XLogP4.08
TPSA71.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 12,14-dimethyl-9-(5-methylfuran-2-yl)-17-phenyl-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12,14-dimethyl-9-(5-methylfuran-2-yl)-17-phenyl-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione?
The IUPAC name of 12,14-dimethyl-9-(5-methylfuran-2-yl)-17-phenyl-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione (CID 53391643) is 12,14-dimethyl-9-(5-methylfuran-2-yl)-17-phenyl-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione.
What is the SMILES notation for 12,14-dimethyl-9-(5-methylfuran-2-yl)-17-phenyl-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione?
The canonical SMILES for 12,14-dimethyl-9-(5-methylfuran-2-yl)-17-phenyl-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione is Cc1ccc(C2Oc3ccccc3-n3c(-c4ccccc4)c4c(=O)n(C)c(=O)n(C)c4c32)o1.
What is the InChIKey of 12,14-dimethyl-9-(5-methylfuran-2-yl)-17-phenyl-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione?
The InChIKey is BZTYLVNAMCOAAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O4/c1-15-13-14-19(32-15)24-23-22-20(25(30)28(3)26(31)27(22)2)21(16-9-5-4-6-10-16)29(23)17-11-7-8-12-18(17)33-24/h4-14,24H,1-3H3.
What are the key properties of 12,14-dimethyl-9-(5-methylfuran-2-yl)-17-phenyl-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione?
12,14-dimethyl-9-(5-methylfuran-2-yl)-17-phenyl-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione has a molecular weight of 439.47 g/mol, XLogP of 4.08, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12,14-dimethyl-9-(5-methylfuran-2-yl)-17-phenyl-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione is sourced from PubChem (CID 53391643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).