5-[2-(3,5-difluorophenyl)acetyl]-14-methyl-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one

C20H17F2N3O2 — CID 4093692

IUPAC5-[2-(3,5-difluorophenyl)acetyl]-14-methyl-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one
SMILESCc1cccc2nc3c(c(=O)n12)CN(C(=O)Cc1cc(F)cc(F)c1)CC3
InChIInChI=1S/C20H17F2N3O2/c1-12-3-2-4-18-23-17-5-6-24(11-16(17)20(27)25(12)18)19(26)9-13-7-14(21)10-15(22)8-13/h2-4,7-8,10H,5-6,9,11H2,1H3
InChIKeyVRARKGBIQCUNEM-UHFFFAOYSA-N
MW369.37 g/mol
LogP2.41
Rot. Bonds2

About 5-[2-(3,5-difluorophenyl)acetyl]-14-methyl-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one

5-[2-(3,5-difluorophenyl)acetyl]-14-methyl-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one (PubChem CID 4093692) has the molecular formula C20H17F2N3O2 and a molecular weight of 369.37 g/mol. Its IUPAC name is 5-[2-(3,5-difluorophenyl)acetyl]-14-methyl-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one.

Molecular Properties

Compound Name5-[2-(3,5-difluorophenyl)acetyl]-14-methyl-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one
PubChem CID4093692
Molecular FormulaC20H17F2N3O2
Molecular Weight369.37 g/mol
Exact Mass369.13
IUPAC Name5-[2-(3,5-difluorophenyl)acetyl]-14-methyl-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one
SMILESCc1cccc2nc3c(c(=O)n12)CN(C(=O)Cc1cc(F)cc(F)c1)CC3
InChIInChI=1S/C20H17F2N3O2/c1-12-3-2-4-18-23-17-5-6-24(11-16(17)20(27)25(12)18)19(26)9-13-7-14(21)10-15(22)8-13/h2-4,7-8,10H,5-6,9,11H2,1H3
InChIKeyVRARKGBIQCUNEM-UHFFFAOYSA-N
XLogP2.41
TPSA54.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.37
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(3,5-difluorophenyl)acetyl]-14-methyl-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
The IUPAC name of 5-[2-(3,5-difluorophenyl)acetyl]-14-methyl-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one (CID 4093692) is 5-[2-(3,5-difluorophenyl)acetyl]-14-methyl-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one.
What is the SMILES notation for 5-[2-(3,5-difluorophenyl)acetyl]-14-methyl-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
The canonical SMILES for 5-[2-(3,5-difluorophenyl)acetyl]-14-methyl-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one is Cc1cccc2nc3c(c(=O)n12)CN(C(=O)Cc1cc(F)cc(F)c1)CC3.
What is the InChIKey of 5-[2-(3,5-difluorophenyl)acetyl]-14-methyl-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
The InChIKey is VRARKGBIQCUNEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N3O2/c1-12-3-2-4-18-23-17-5-6-24(11-16(17)20(27)25(12)18)19(26)9-13-7-14(21)10-15(22)8-13/h2-4,7-8,10H,5-6,9,11H2,1H3.
What are the key properties of 5-[2-(3,5-difluorophenyl)acetyl]-14-methyl-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
5-[2-(3,5-difluorophenyl)acetyl]-14-methyl-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one has a molecular weight of 369.37 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3,5-difluorophenyl)acetyl]-14-methyl-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one is sourced from PubChem (CID 4093692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).