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

C29H31F2N3O4S — CID 118863365

IUPAC8-(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
SMILESCn1cc2c3c(c[nH]c3c1=O)C(CCCCCCO)N(c1ccc(F)cc1F)c1ccc(CS(C)(=O)=O)cc1-2
InChIInChI=1S/C29H31F2N3O4S/c1-33-16-22-20-13-18(17-39(2,37)38)8-10-25(20)34(26-11-9-19(30)14-23(26)31)24(7-5-3-4-6-12-35)21-15-32-28(27(21)22)29(33)36/h8-11,13-16,24,32,35H,3-7,12,17H2,1-2H3
InChIKeyVIRWCKMDOBDSQP-UHFFFAOYSA-N
MW555.65 g/mol
LogP5.49
Rot. Bonds9

About 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

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 (PubChem CID 118863365) has the molecular formula C29H31F2N3O4S and a molecular weight of 555.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-(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
PubChem CID118863365
Molecular FormulaC29H31F2N3O4S
Molecular Weight555.65 g/mol
Exact Mass555.20
IUPAC Name8-(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
SMILESCn1cc2c3c(c[nH]c3c1=O)C(CCCCCCO)N(c1ccc(F)cc1F)c1ccc(CS(C)(=O)=O)cc1-2
InChIInChI=1S/C29H31F2N3O4S/c1-33-16-22-20-13-18(17-39(2,37)38)8-10-25(20)34(26-11-9-19(30)14-23(26)31)24(7-5-3-4-6-12-35)21-15-32-28(27(21)22)29(33)36/h8-11,13-16,24,32,35H,3-7,12,17H2,1-2H3
InChIKeyVIRWCKMDOBDSQP-UHFFFAOYSA-N
XLogP5.49
TPSA95.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.65
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1cc2c3c(c[nH]c3c1=O)C(CCCCCCO)N(c1ccc(F)cc1F)c1ccc(CS(C)(=O)=O)cc1-2.
What is the InChIKey of 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?
The InChIKey is VIRWCKMDOBDSQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F2N3O4S/c1-33-16-22-20-13-18(17-39(2,37)38)8-10-25(20)34(26-11-9-19(30)14-23(26)31)24(7-5-3-4-6-12-35)21-15-32-28(27(21)22)29(33)36/h8-11,13-16,24,32,35H,3-7,12,17H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 555.65 g/mol, XLogP of 5.49, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118863365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).