8-(2,4-difluorophenyl)-15-methyl-4-(methylsulfonylmethyl)-9-phenyl-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaen-14-one

C29H23F2N3O3S — CID 118863419

IUPAC8-(2,4-difluorophenyl)-15-methyl-4-(methylsulfonylmethyl)-9-phenyl-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaen-14-one
SMILESCn1cc2c3c(c[nH]c3c1=O)C(c1ccccc1)N(c1ccc(F)cc1F)c1ccc(CS(C)(=O)=O)cc1-2
InChIInChI=1S/C29H23F2N3O3S/c1-33-15-22-20-12-17(16-38(2,36)37)8-10-24(20)34(25-11-9-19(30)13-23(25)31)28(18-6-4-3-5-7-18)21-14-32-27(26(21)22)29(33)35/h3-15,28,32H,16H2,1-2H3
InChIKeyFDOAYIUQPDMEFO-UHFFFAOYSA-N
MW531.58 g/mol
LogP5.60
Rot. Bonds4

About 8-(2,4-difluorophenyl)-15-methyl-4-(methylsulfonylmethyl)-9-phenyl-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaen-14-one

8-(2,4-difluorophenyl)-15-methyl-4-(methylsulfonylmethyl)-9-phenyl-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaen-14-one (PubChem CID 118863419) has the molecular formula C29H23F2N3O3S and a molecular weight of 531.58 g/mol. Its IUPAC name is 8-(2,4-difluorophenyl)-15-methyl-4-(methylsulfonylmethyl)-9-phenyl-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaen-14-one.

Molecular Properties

Compound Name8-(2,4-difluorophenyl)-15-methyl-4-(methylsulfonylmethyl)-9-phenyl-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaen-14-one
PubChem CID118863419
Molecular FormulaC29H23F2N3O3S
Molecular Weight531.58 g/mol
Exact Mass531.14
IUPAC Name8-(2,4-difluorophenyl)-15-methyl-4-(methylsulfonylmethyl)-9-phenyl-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaen-14-one
SMILESCn1cc2c3c(c[nH]c3c1=O)C(c1ccccc1)N(c1ccc(F)cc1F)c1ccc(CS(C)(=O)=O)cc1-2
InChIInChI=1S/C29H23F2N3O3S/c1-33-15-22-20-12-17(16-38(2,36)37)8-10-24(20)34(25-11-9-19(30)13-23(25)31)28(18-6-4-3-5-7-18)21-14-32-27(26(21)22)29(33)35/h3-15,28,32H,16H2,1-2H3
InChIKeyFDOAYIUQPDMEFO-UHFFFAOYSA-N
XLogP5.60
TPSA75.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.58
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 8-(2,4-difluorophenyl)-15-methyl-4-(methylsulfonylmethyl)-9-phenyl-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaen-14-one with MolForge

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Related Compounds

(2S)-3-[8-(2,4-difluorophenyl)-15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaen-9-yl]-2-methylpropanoic acid
CID 118863205
8-(2,4-difluorophenyl)-9-(6-hydroxyhexyl)-15-methyl-4-(methylsulfonylmethyl)-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaen-14-one
CID 118863365
8-(2,4-difluorophenyl)-15-methyl-N-(1-methylcyclopropyl)-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-9-carboxamide
CID 118863322
15-methyl-4-(methylsulfonylmethyl)-9-(2-phenylethyl)-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaen-14-one
CID 86271025
8-(5-fluoropyrimidin-2-yl)-15-methyl-4-(methylsulfonylmethyl)-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaen-14-one
CID 118863418
15-methyl-4-(methylsulfonylmethyl)-8-(2-phenylacetyl)-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaen-14-one
CID 118863429
4-chloro-8-(4-fluorophenyl)-15-methyl-9-phenyl-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 78322388
4-[15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaen-8-yl]benzonitrile
CID 118863179
12-(2,4-difluorophenyl)-15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-11-carboxamide
CID 86271689
15-methyl-4-(methylsulfonylmethyl)-8-(naphthalene-2-carbonyl)-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaen-14-one
CID 86271876
8-(2,4-difluoro-3-methylbut-2-enyl)-15-methyl-4-(methylsulfonylmethyl)-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaen-14-one
CID 118863161
ethyl 15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-8-carboxylate
CID 118863185

Frequently Asked Questions

What is the IUPAC name of 8-(2,4-difluorophenyl)-15-methyl-4-(methylsulfonylmethyl)-9-phenyl-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaen-14-one?
The IUPAC name of 8-(2,4-difluorophenyl)-15-methyl-4-(methylsulfonylmethyl)-9-phenyl-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaen-14-one (CID 118863419) is 8-(2,4-difluorophenyl)-15-methyl-4-(methylsulfonylmethyl)-9-phenyl-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaen-14-one.
What is the SMILES notation for 8-(2,4-difluorophenyl)-15-methyl-4-(methylsulfonylmethyl)-9-phenyl-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaen-14-one?
The canonical SMILES for 8-(2,4-difluorophenyl)-15-methyl-4-(methylsulfonylmethyl)-9-phenyl-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaen-14-one is Cn1cc2c3c(c[nH]c3c1=O)C(c1ccccc1)N(c1ccc(F)cc1F)c1ccc(CS(C)(=O)=O)cc1-2.
What is the InChIKey of 8-(2,4-difluorophenyl)-15-methyl-4-(methylsulfonylmethyl)-9-phenyl-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaen-14-one?
The InChIKey is FDOAYIUQPDMEFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F2N3O3S/c1-33-15-22-20-12-17(16-38(2,36)37)8-10-24(20)34(25-11-9-19(30)13-23(25)31)28(18-6-4-3-5-7-18)21-14-32-27(26(21)22)29(33)35/h3-15,28,32H,16H2,1-2H3.
What are the key properties of 8-(2,4-difluorophenyl)-15-methyl-4-(methylsulfonylmethyl)-9-phenyl-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaen-14-one?
8-(2,4-difluorophenyl)-15-methyl-4-(methylsulfonylmethyl)-9-phenyl-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaen-14-one has a molecular weight of 531.58 g/mol, XLogP of 5.60, 4 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)-9-phenyl-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaen-14-one is sourced from PubChem (CID 118863419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).