8-(4,4-difluorocyclohexyl)-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

C23H25F2N3O3S — CID 86271129

IUPAC8-(4,4-difluorocyclohexyl)-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
SMILESCn1cc2c3c(c[nH]c3c1=O)CN(C1CCC(F)(F)CC1)c1ccc(CS(C)(=O)=O)cc1-2
InChIInChI=1S/C23H25F2N3O3S/c1-27-12-18-17-9-14(13-32(2,30)31)3-4-19(17)28(16-5-7-23(24,25)8-6-16)11-15-10-26-21(20(15)18)22(27)29/h3-4,9-10,12,16,26H,5-8,11,13H2,1-2H3
InChIKeyUBDHSLJGTMISPN-UHFFFAOYSA-N
MW461.53 g/mol
LogP3.98
Rot. Bonds3

About 8-(4,4-difluorocyclohexyl)-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-(4,4-difluorocyclohexyl)-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 86271129) has the molecular formula C23H25F2N3O3S and a molecular weight of 461.53 g/mol. Its IUPAC name is 8-(4,4-difluorocyclohexyl)-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-(4,4-difluorocyclohexyl)-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 CID86271129
Molecular FormulaC23H25F2N3O3S
Molecular Weight461.53 g/mol
Exact Mass461.16
IUPAC Name8-(4,4-difluorocyclohexyl)-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
SMILESCn1cc2c3c(c[nH]c3c1=O)CN(C1CCC(F)(F)CC1)c1ccc(CS(C)(=O)=O)cc1-2
InChIInChI=1S/C23H25F2N3O3S/c1-27-12-18-17-9-14(13-32(2,30)31)3-4-19(17)28(16-5-7-23(24,25)8-6-16)11-15-10-26-21(20(15)18)22(27)29/h3-4,9-10,12,16,26H,5-8,11,13H2,1-2H3
InChIKeyUBDHSLJGTMISPN-UHFFFAOYSA-N
XLogP3.98
TPSA75.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.53
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 8-(4,4-difluorocyclohexyl)-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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Frequently Asked Questions

What is the IUPAC name of 8-(4,4-difluorocyclohexyl)-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-(4,4-difluorocyclohexyl)-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 86271129) is 8-(4,4-difluorocyclohexyl)-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-(4,4-difluorocyclohexyl)-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-(4,4-difluorocyclohexyl)-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 Cn1cc2c3c(c[nH]c3c1=O)CN(C1CCC(F)(F)CC1)c1ccc(CS(C)(=O)=O)cc1-2.
What is the InChIKey of 8-(4,4-difluorocyclohexyl)-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 UBDHSLJGTMISPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N3O3S/c1-27-12-18-17-9-14(13-32(2,30)31)3-4-19(17)28(16-5-7-23(24,25)8-6-16)11-15-10-26-21(20(15)18)22(27)29/h3-4,9-10,12,16,26H,5-8,11,13H2,1-2H3.
What are the key properties of 8-(4,4-difluorocyclohexyl)-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-(4,4-difluorocyclohexyl)-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 461.53 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4,4-difluorocyclohexyl)-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 86271129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).