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

C23H20FN3O3 — CID 4900917

IUPAC13-(4-fluorophenyl)-3,5-dimethyl-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(c1ccc(F)cc1)OCC3
InChIInChI=1S/C23H20FN3O3/c1-25-19-17(22(28)26(2)23(25)29)18(14-6-4-3-5-7-14)27-12-13-30-21(20(19)27)15-8-10-16(24)11-9-15/h3-11,21H,12-13H2,1-2H3
InChIKeyBPUAZVGCRMYINB-UHFFFAOYSA-N
MW405.43 g/mol
LogP2.96
Rot. Bonds2

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

13-(4-fluorophenyl)-3,5-dimethyl-8-phenyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione (PubChem CID 4900917) has the molecular formula C23H20FN3O3 and a molecular weight of 405.43 g/mol. Its IUPAC name is 13-(4-fluorophenyl)-3,5-dimethyl-8-phenyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione.

Molecular Properties

Compound Name13-(4-fluorophenyl)-3,5-dimethyl-8-phenyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
PubChem CID4900917
Molecular FormulaC23H20FN3O3
Molecular Weight405.43 g/mol
Exact Mass405.15
IUPAC Name13-(4-fluorophenyl)-3,5-dimethyl-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(c1ccc(F)cc1)OCC3
InChIInChI=1S/C23H20FN3O3/c1-25-19-17(22(28)26(2)23(25)29)18(14-6-4-3-5-7-14)27-12-13-30-21(20(19)27)15-8-10-16(24)11-9-15/h3-11,21H,12-13H2,1-2H3
InChIKeyBPUAZVGCRMYINB-UHFFFAOYSA-N
XLogP2.96
TPSA58.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 13-(4-fluorophenyl)-3,5-dimethyl-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 13-(4-fluorophenyl)-3,5-dimethyl-8-phenyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione?
The IUPAC name of 13-(4-fluorophenyl)-3,5-dimethyl-8-phenyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione (CID 4900917) is 13-(4-fluorophenyl)-3,5-dimethyl-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 13-(4-fluorophenyl)-3,5-dimethyl-8-phenyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione?
The canonical SMILES for 13-(4-fluorophenyl)-3,5-dimethyl-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(c1ccc(F)cc1)OCC3.
What is the InChIKey of 13-(4-fluorophenyl)-3,5-dimethyl-8-phenyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione?
The InChIKey is BPUAZVGCRMYINB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3O3/c1-25-19-17(22(28)26(2)23(25)29)18(14-6-4-3-5-7-14)27-12-13-30-21(20(19)27)15-8-10-16(24)11-9-15/h3-11,21H,12-13H2,1-2H3.
What are the key properties of 13-(4-fluorophenyl)-3,5-dimethyl-8-phenyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione?
13-(4-fluorophenyl)-3,5-dimethyl-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 405.43 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(4-fluorophenyl)-3,5-dimethyl-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 4900917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).