13-(2-fluorophenyl)-3,5,10,10-tetramethyl-8-(4-methylphenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione

C26H26FN3O3 — CID 53044197

IUPAC13-(2-fluorophenyl)-3,5,10,10-tetramethyl-8-(4-methylphenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
SMILESCc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3n2C(C)(C)COC3c2ccccc2F)cc1
InChIInChI=1S/C26H26FN3O3/c1-15-10-12-16(13-11-15)20-19-21(28(4)25(32)29(5)24(19)31)22-23(17-8-6-7-9-18(17)27)33-14-26(2,3)30(20)22/h6-13,23H,14H2,1-5H3
InChIKeyXFXHQZYDPDPDRN-UHFFFAOYSA-N
MW447.51 g/mol
LogP4.01
Rot. Bonds2

About 13-(2-fluorophenyl)-3,5,10,10-tetramethyl-8-(4-methylphenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione

13-(2-fluorophenyl)-3,5,10,10-tetramethyl-8-(4-methylphenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione (PubChem CID 53044197) has the molecular formula C26H26FN3O3 and a molecular weight of 447.51 g/mol. Its IUPAC name is 13-(2-fluorophenyl)-3,5,10,10-tetramethyl-8-(4-methylphenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione.

Molecular Properties

Compound Name13-(2-fluorophenyl)-3,5,10,10-tetramethyl-8-(4-methylphenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
PubChem CID53044197
Molecular FormulaC26H26FN3O3
Molecular Weight447.51 g/mol
Exact Mass447.20
IUPAC Name13-(2-fluorophenyl)-3,5,10,10-tetramethyl-8-(4-methylphenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
SMILESCc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3n2C(C)(C)COC3c2ccccc2F)cc1
InChIInChI=1S/C26H26FN3O3/c1-15-10-12-16(13-11-15)20-19-21(28(4)25(32)29(5)24(19)31)22-23(17-8-6-7-9-18(17)27)33-14-26(2,3)30(20)22/h6-13,23H,14H2,1-5H3
InChIKeyXFXHQZYDPDPDRN-UHFFFAOYSA-N
XLogP4.01
TPSA58.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 13-(2-fluorophenyl)-3,5,10,10-tetramethyl-8-(4-methylphenyl)-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 13-(2-fluorophenyl)-3,5,10,10-tetramethyl-8-(4-methylphenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione?
The IUPAC name of 13-(2-fluorophenyl)-3,5,10,10-tetramethyl-8-(4-methylphenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione (CID 53044197) is 13-(2-fluorophenyl)-3,5,10,10-tetramethyl-8-(4-methylphenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione.
What is the SMILES notation for 13-(2-fluorophenyl)-3,5,10,10-tetramethyl-8-(4-methylphenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione?
The canonical SMILES for 13-(2-fluorophenyl)-3,5,10,10-tetramethyl-8-(4-methylphenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione is Cc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3n2C(C)(C)COC3c2ccccc2F)cc1.
What is the InChIKey of 13-(2-fluorophenyl)-3,5,10,10-tetramethyl-8-(4-methylphenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione?
The InChIKey is XFXHQZYDPDPDRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3O3/c1-15-10-12-16(13-11-15)20-19-21(28(4)25(32)29(5)24(19)31)22-23(17-8-6-7-9-18(17)27)33-14-26(2,3)30(20)22/h6-13,23H,14H2,1-5H3.
What are the key properties of 13-(2-fluorophenyl)-3,5,10,10-tetramethyl-8-(4-methylphenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione?
13-(2-fluorophenyl)-3,5,10,10-tetramethyl-8-(4-methylphenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione has a molecular weight of 447.51 g/mol, XLogP of 4.01, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(2-fluorophenyl)-3,5,10,10-tetramethyl-8-(4-methylphenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione is sourced from PubChem (CID 53044197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).