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

C20H17F2N3O2 — CID 4092636

IUPAC5-[2-(3,5-difluorophenyl)acetyl]-11-methyl-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one
SMILESCc1cccn2c(=O)c3c(nc12)CCN(C(=O)Cc1cc(F)cc(F)c1)C3
InChIInChI=1S/C20H17F2N3O2/c1-12-3-2-5-25-19(12)23-17-4-6-24(11-16(17)20(25)27)18(26)9-13-7-14(21)10-15(22)8-13/h2-3,5,7-8,10H,4,6,9,11H2,1H3
InChIKeyLTHZMBPFYHDFBA-UHFFFAOYSA-N
MW369.37 g/mol
LogP2.41
Rot. Bonds2

About 5-[2-(3,5-difluorophenyl)acetyl]-11-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]-11-methyl-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one (PubChem CID 4092636) has the molecular formula C20H17F2N3O2 and a molecular weight of 369.37 g/mol. Its IUPAC name is 5-[2-(3,5-difluorophenyl)acetyl]-11-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]-11-methyl-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one
PubChem CID4092636
Molecular FormulaC20H17F2N3O2
Molecular Weight369.37 g/mol
Exact Mass369.13
IUPAC Name5-[2-(3,5-difluorophenyl)acetyl]-11-methyl-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one
SMILESCc1cccn2c(=O)c3c(nc12)CCN(C(=O)Cc1cc(F)cc(F)c1)C3
InChIInChI=1S/C20H17F2N3O2/c1-12-3-2-5-25-19(12)23-17-4-6-24(11-16(17)20(25)27)18(26)9-13-7-14(21)10-15(22)8-13/h2-3,5,7-8,10H,4,6,9,11H2,1H3
InChIKeyLTHZMBPFYHDFBA-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]-11-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]-11-methyl-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one (CID 4092636) is 5-[2-(3,5-difluorophenyl)acetyl]-11-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]-11-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]-11-methyl-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one is Cc1cccn2c(=O)c3c(nc12)CCN(C(=O)Cc1cc(F)cc(F)c1)C3.
What is the InChIKey of 5-[2-(3,5-difluorophenyl)acetyl]-11-methyl-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
The InChIKey is LTHZMBPFYHDFBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N3O2/c1-12-3-2-5-25-19(12)23-17-4-6-24(11-16(17)20(25)27)18(26)9-13-7-14(21)10-15(22)8-13/h2-3,5,7-8,10H,4,6,9,11H2,1H3.
What are the key properties of 5-[2-(3,5-difluorophenyl)acetyl]-11-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]-11-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]-11-methyl-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one is sourced from PubChem (CID 4092636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).