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

C25H23N3O4S — CID 118863429

IUPAC15-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
SMILESCn1cc2c3c(c[nH]c3c1=O)CN(C(=O)Cc1ccccc1)c1ccc(CS(C)(=O)=O)cc1-2
InChIInChI=1S/C25H23N3O4S/c1-27-14-20-19-10-17(15-33(2,31)32)8-9-21(19)28(22(29)11-16-6-4-3-5-7-16)13-18-12-26-24(23(18)20)25(27)30/h3-10,12,14,26H,11,13,15H2,1-2H3
InChIKeyIQXAHFKZKJLXHX-UHFFFAOYSA-N
MW461.54 g/mol
LogP3.17
Rot. Bonds4

About 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

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 (PubChem CID 118863429) has the molecular formula C25H23N3O4S and a molecular weight of 461.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name15-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
PubChem CID118863429
Molecular FormulaC25H23N3O4S
Molecular Weight461.54 g/mol
Exact Mass461.14
IUPAC Name15-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
SMILESCn1cc2c3c(c[nH]c3c1=O)CN(C(=O)Cc1ccccc1)c1ccc(CS(C)(=O)=O)cc1-2
InChIInChI=1S/C25H23N3O4S/c1-27-14-20-19-10-17(15-33(2,31)32)8-9-21(19)28(22(29)11-16-6-4-3-5-7-16)13-18-12-26-24(23(18)20)25(27)30/h3-10,12,14,26H,11,13,15H2,1-2H3
InChIKeyIQXAHFKZKJLXHX-UHFFFAOYSA-N
XLogP3.17
TPSA92.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
8-(3-cyclopentylpropanoyl)-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 118863310
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
15-methyl-4-(methylsulfonylmethyl)-14-oxo-N-(4-propan-2-ylphenyl)-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-8-carboxamide
CID 118863433
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
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
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
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-(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
8-(3,5-difluoro-2-pyridinyl)-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-5-carboxylic acid
CID 142572767
(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)-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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1cc2c3c(c[nH]c3c1=O)CN(C(=O)Cc1ccccc1)c1ccc(CS(C)(=O)=O)cc1-2.
What is the InChIKey of 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?
The InChIKey is IQXAHFKZKJLXHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O4S/c1-27-14-20-19-10-17(15-33(2,31)32)8-9-21(19)28(22(29)11-16-6-4-3-5-7-16)13-18-12-26-24(23(18)20)25(27)30/h3-10,12,14,26H,11,13,15H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 461.54 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118863429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).