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

C16H15N3O3S — CID 86270830

IUPAC15-methyl-4-methylsulfonyl-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)CNc1ccc(S(C)(=O)=O)cc1-2
InChIInChI=1S/C16H15N3O3S/c1-19-8-12-11-5-10(23(2,21)22)3-4-13(11)17-6-9-7-18-15(14(9)12)16(19)20/h3-5,7-8,17-18H,6H2,1-2H3
InChIKeyMGTYFUGDLHHLHE-UHFFFAOYSA-N
MW329.38 g/mol
LogP1.86
Rot. Bonds1

About 15-methyl-4-methylsulfonyl-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-methylsulfonyl-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 86270830) has the molecular formula C16H15N3O3S and a molecular weight of 329.38 g/mol. Its IUPAC name is 15-methyl-4-methylsulfonyl-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-methylsulfonyl-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 CID86270830
Molecular FormulaC16H15N3O3S
Molecular Weight329.38 g/mol
Exact Mass329.08
IUPAC Name15-methyl-4-methylsulfonyl-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)CNc1ccc(S(C)(=O)=O)cc1-2
InChIInChI=1S/C16H15N3O3S/c1-19-8-12-11-5-10(23(2,21)22)3-4-13(11)17-6-9-7-18-15(14(9)12)16(19)20/h3-5,7-8,17-18H,6H2,1-2H3
InChIKeyMGTYFUGDLHHLHE-UHFFFAOYSA-N
XLogP1.86
TPSA83.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 15-methyl-4-methylsulfonyl-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 15-methyl-4-methylsulfonyl-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-methylsulfonyl-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 86270830) is 15-methyl-4-methylsulfonyl-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-methylsulfonyl-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-methylsulfonyl-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)CNc1ccc(S(C)(=O)=O)cc1-2.
What is the InChIKey of 15-methyl-4-methylsulfonyl-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 MGTYFUGDLHHLHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3S/c1-19-8-12-11-5-10(23(2,21)22)3-4-13(11)17-6-9-7-18-15(14(9)12)16(19)20/h3-5,7-8,17-18H,6H2,1-2H3.
What are the key properties of 15-methyl-4-methylsulfonyl-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-methylsulfonyl-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 329.38 g/mol, XLogP of 1.86, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 15-methyl-4-methylsulfonyl-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 86270830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).