8-(2,4-difluorophenyl)-15-methyl-4-(methylsulfonylmethyl)-8,12,15-triazatetracyclo[8.6.1.02,7.014,17]heptadeca-1(16),2(7),3,5,10,14(17)-hexaen-13-one

C23H19F2N3O3S — CID 78321130

IUPAC8-(2,4-difluorophenyl)-15-methyl-4-(methylsulfonylmethyl)-8,12,15-triazatetracyclo[8.6.1.02,7.014,17]heptadeca-1(16),2(7),3,5,10,14(17)-hexaen-13-one
SMILESCn1cc2c3c(c[nH]c(=O)c31)CN(c1ccc(F)cc1F)c1ccc(CS(C)(=O)=O)cc1-2
InChIInChI=1S/C23H19F2N3O3S/c1-27-11-17-16-7-13(12-32(2,30)31)3-5-19(16)28(20-6-4-15(24)8-18(20)25)10-14-9-26-23(29)22(27)21(14)17/h3-9,11H,10,12H2,1-2H3,(H,26,29)
InChIKeyATAIPKPFGSBXMK-UHFFFAOYSA-N
MW455.49 g/mol
LogP4.01
Rot. Bonds3

About 8-(2,4-difluorophenyl)-15-methyl-4-(methylsulfonylmethyl)-8,12,15-triazatetracyclo[8.6.1.02,7.014,17]heptadeca-1(16),2(7),3,5,10,14(17)-hexaen-13-one

8-(2,4-difluorophenyl)-15-methyl-4-(methylsulfonylmethyl)-8,12,15-triazatetracyclo[8.6.1.02,7.014,17]heptadeca-1(16),2(7),3,5,10,14(17)-hexaen-13-one (PubChem CID 78321130) has the molecular formula C23H19F2N3O3S and a molecular weight of 455.49 g/mol. Its IUPAC name is 8-(2,4-difluorophenyl)-15-methyl-4-(methylsulfonylmethyl)-8,12,15-triazatetracyclo[8.6.1.02,7.014,17]heptadeca-1(16),2(7),3,5,10,14(17)-hexaen-13-one.

Molecular Properties

Compound Name8-(2,4-difluorophenyl)-15-methyl-4-(methylsulfonylmethyl)-8,12,15-triazatetracyclo[8.6.1.02,7.014,17]heptadeca-1(16),2(7),3,5,10,14(17)-hexaen-13-one
PubChem CID78321130
Molecular FormulaC23H19F2N3O3S
Molecular Weight455.49 g/mol
Exact Mass455.11
IUPAC Name8-(2,4-difluorophenyl)-15-methyl-4-(methylsulfonylmethyl)-8,12,15-triazatetracyclo[8.6.1.02,7.014,17]heptadeca-1(16),2(7),3,5,10,14(17)-hexaen-13-one
SMILESCn1cc2c3c(c[nH]c(=O)c31)CN(c1ccc(F)cc1F)c1ccc(CS(C)(=O)=O)cc1-2
InChIInChI=1S/C23H19F2N3O3S/c1-27-11-17-16-7-13(12-32(2,30)31)3-5-19(16)28(20-6-4-15(24)8-18(20)25)10-14-9-26-23(29)22(27)21(14)17/h3-9,11H,10,12H2,1-2H3,(H,26,29)
InChIKeyATAIPKPFGSBXMK-UHFFFAOYSA-N
XLogP4.01
TPSA75.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.49
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 8-(2,4-difluorophenyl)-15-methyl-4-(methylsulfonylmethyl)-8,12,15-triazatetracyclo[8.6.1.02,7.014,17]heptadeca-1(16),2(7),3,5,10,14(17)-hexaen-13-one with MolForge

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Related Compounds

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CID 118863284
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CID 78320817
CID 78320817

Frequently Asked Questions

What is the IUPAC name of 8-(2,4-difluorophenyl)-15-methyl-4-(methylsulfonylmethyl)-8,12,15-triazatetracyclo[8.6.1.02,7.014,17]heptadeca-1(16),2(7),3,5,10,14(17)-hexaen-13-one?
The IUPAC name of 8-(2,4-difluorophenyl)-15-methyl-4-(methylsulfonylmethyl)-8,12,15-triazatetracyclo[8.6.1.02,7.014,17]heptadeca-1(16),2(7),3,5,10,14(17)-hexaen-13-one (CID 78321130) is 8-(2,4-difluorophenyl)-15-methyl-4-(methylsulfonylmethyl)-8,12,15-triazatetracyclo[8.6.1.02,7.014,17]heptadeca-1(16),2(7),3,5,10,14(17)-hexaen-13-one.
What is the SMILES notation for 8-(2,4-difluorophenyl)-15-methyl-4-(methylsulfonylmethyl)-8,12,15-triazatetracyclo[8.6.1.02,7.014,17]heptadeca-1(16),2(7),3,5,10,14(17)-hexaen-13-one?
The canonical SMILES for 8-(2,4-difluorophenyl)-15-methyl-4-(methylsulfonylmethyl)-8,12,15-triazatetracyclo[8.6.1.02,7.014,17]heptadeca-1(16),2(7),3,5,10,14(17)-hexaen-13-one is Cn1cc2c3c(c[nH]c(=O)c31)CN(c1ccc(F)cc1F)c1ccc(CS(C)(=O)=O)cc1-2.
What is the InChIKey of 8-(2,4-difluorophenyl)-15-methyl-4-(methylsulfonylmethyl)-8,12,15-triazatetracyclo[8.6.1.02,7.014,17]heptadeca-1(16),2(7),3,5,10,14(17)-hexaen-13-one?
The InChIKey is ATAIPKPFGSBXMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F2N3O3S/c1-27-11-17-16-7-13(12-32(2,30)31)3-5-19(16)28(20-6-4-15(24)8-18(20)25)10-14-9-26-23(29)22(27)21(14)17/h3-9,11H,10,12H2,1-2H3,(H,26,29).
What are the key properties of 8-(2,4-difluorophenyl)-15-methyl-4-(methylsulfonylmethyl)-8,12,15-triazatetracyclo[8.6.1.02,7.014,17]heptadeca-1(16),2(7),3,5,10,14(17)-hexaen-13-one?
8-(2,4-difluorophenyl)-15-methyl-4-(methylsulfonylmethyl)-8,12,15-triazatetracyclo[8.6.1.02,7.014,17]heptadeca-1(16),2(7),3,5,10,14(17)-hexaen-13-one has a molecular weight of 455.49 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,4-difluorophenyl)-15-methyl-4-(methylsulfonylmethyl)-8,12,15-triazatetracyclo[8.6.1.02,7.014,17]heptadeca-1(16),2(7),3,5,10,14(17)-hexaen-13-one is sourced from PubChem (CID 78321130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).