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

C26H19F3N4O3 — CID 53392964

IUPAC12,14-dimethyl-17-phenyl-9-[5-(trifluoromethyl)furan-2-yl]-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
SMILESCn1c(=O)c2c(-c3ccccc3)n3c(c2n(C)c1=O)C(c1ccc(C(F)(F)F)o1)Nc1ccccc1-3
InChIInChI=1S/C26H19F3N4O3/c1-31-22-19(24(34)32(2)25(31)35)21(14-8-4-3-5-9-14)33-16-11-7-6-10-15(16)30-20(23(22)33)17-12-13-18(36-17)26(27,28)29/h3-13,20,30H,1-2H3
InChIKeyOHFUKFJVNFUBSE-UHFFFAOYSA-N
MW492.46 g/mol
LogP4.82
Rot. Bonds2

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

12,14-dimethyl-17-phenyl-9-[5-(trifluoromethyl)furan-2-yl]-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione (PubChem CID 53392964) has the molecular formula C26H19F3N4O3 and a molecular weight of 492.46 g/mol. Its IUPAC name is 12,14-dimethyl-17-phenyl-9-[5-(trifluoromethyl)furan-2-yl]-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione.

Molecular Properties

Compound Name12,14-dimethyl-17-phenyl-9-[5-(trifluoromethyl)furan-2-yl]-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
PubChem CID53392964
Molecular FormulaC26H19F3N4O3
Molecular Weight492.46 g/mol
Exact Mass492.14
IUPAC Name12,14-dimethyl-17-phenyl-9-[5-(trifluoromethyl)furan-2-yl]-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
SMILESCn1c(=O)c2c(-c3ccccc3)n3c(c2n(C)c1=O)C(c1ccc(C(F)(F)F)o1)Nc1ccccc1-3
InChIInChI=1S/C26H19F3N4O3/c1-31-22-19(24(34)32(2)25(31)35)21(14-8-4-3-5-9-14)33-16-11-7-6-10-15(16)30-20(23(22)33)17-12-13-18(36-17)26(27,28)29/h3-13,20,30H,1-2H3
InChIKeyOHFUKFJVNFUBSE-UHFFFAOYSA-N
XLogP4.82
TPSA74.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.46
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 12,14-dimethyl-17-phenyl-9-[5-(trifluoromethyl)furan-2-yl]-1,8,12,14-tetrazatetracyclo[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-17-phenyl-9-[5-(trifluoromethyl)furan-2-yl]-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione?
The IUPAC name of 12,14-dimethyl-17-phenyl-9-[5-(trifluoromethyl)furan-2-yl]-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione (CID 53392964) is 12,14-dimethyl-17-phenyl-9-[5-(trifluoromethyl)furan-2-yl]-1,8,12,14-tetrazatetracyclo[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-17-phenyl-9-[5-(trifluoromethyl)furan-2-yl]-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione?
The canonical SMILES for 12,14-dimethyl-17-phenyl-9-[5-(trifluoromethyl)furan-2-yl]-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione is Cn1c(=O)c2c(-c3ccccc3)n3c(c2n(C)c1=O)C(c1ccc(C(F)(F)F)o1)Nc1ccccc1-3.
What is the InChIKey of 12,14-dimethyl-17-phenyl-9-[5-(trifluoromethyl)furan-2-yl]-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione?
The InChIKey is OHFUKFJVNFUBSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F3N4O3/c1-31-22-19(24(34)32(2)25(31)35)21(14-8-4-3-5-9-14)33-16-11-7-6-10-15(16)30-20(23(22)33)17-12-13-18(36-17)26(27,28)29/h3-13,20,30H,1-2H3.
What are the key properties of 12,14-dimethyl-17-phenyl-9-[5-(trifluoromethyl)furan-2-yl]-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione?
12,14-dimethyl-17-phenyl-9-[5-(trifluoromethyl)furan-2-yl]-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione has a molecular weight of 492.46 g/mol, XLogP of 4.82, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12,14-dimethyl-17-phenyl-9-[5-(trifluoromethyl)furan-2-yl]-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione is sourced from PubChem (CID 53392964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).