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

C22H23F2N3O3S — CID 118863161

IUPAC8-(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
SMILESCC(CF)=C(F)CN1Cc2c[nH]c3c(=O)n(C)cc(c23)-c2cc(CS(C)(=O)=O)ccc21
InChIInChI=1S/C22H23F2N3O3S/c1-13(7-23)18(24)11-27-9-15-8-25-21-20(15)17(10-26(2)22(21)28)16-6-14(4-5-19(16)27)12-31(3,29)30/h4-6,8,10,25H,7,9,11-12H2,1-3H3
InChIKeyHKYWXEQPYHMYFK-UHFFFAOYSA-N
MW447.51 g/mol
LogP3.61
Rot. Bonds5

About 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

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 (PubChem CID 118863161) has the molecular formula C22H23F2N3O3S and a molecular weight of 447.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-(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
PubChem CID118863161
Molecular FormulaC22H23F2N3O3S
Molecular Weight447.51 g/mol
Exact Mass447.14
IUPAC Name8-(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
SMILESCC(CF)=C(F)CN1Cc2c[nH]c3c(=O)n(C)cc(c23)-c2cc(CS(C)(=O)=O)ccc21
InChIInChI=1S/C22H23F2N3O3S/c1-13(7-23)18(24)11-27-9-15-8-25-21-20(15)17(10-26(2)22(21)28)16-6-14(4-5-19(16)27)12-31(3,29)30/h4-6,8,10,25H,7,9,11-12H2,1-3H3
InChIKeyHKYWXEQPYHMYFK-UHFFFAOYSA-N
XLogP3.61
TPSA75.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
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-(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
15-methyl-4-(methylsulfonylmethyl)-8-pyridin-2-yl-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 78425807
8-(4-methoxybenzoyl)-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 86270568
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-(cyclopropylmethyl)-15-methyl-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-4-sulfonamide
CID 86270835
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
12,15-dimethyl-4-(methylsulfonylmethyl)-8-[2-(2-oxooxolan-3-yl)ethyl]-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 86270836

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(CF)=C(F)CN1Cc2c[nH]c3c(=O)n(C)cc(c23)-c2cc(CS(C)(=O)=O)ccc21.
What is the InChIKey of 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?
The InChIKey is HKYWXEQPYHMYFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N3O3S/c1-13(7-23)18(24)11-27-9-15-8-25-21-20(15)17(10-26(2)22(21)28)16-6-14(4-5-19(16)27)12-31(3,29)30/h4-6,8,10,25H,7,9,11-12H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 447.51 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118863161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).