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

C20H21N3O4S — CID 118863432

IUPAC15-methyl-4-(methylsulfonylmethyl)-8-propanoyl-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaen-14-one
SMILESCCC(=O)N1Cc2c[nH]c3c(=O)n(C)cc(c23)-c2cc(CS(C)(=O)=O)ccc21
InChIInChI=1S/C20H21N3O4S/c1-4-17(24)23-9-13-8-21-19-18(13)15(10-22(2)20(19)25)14-7-12(5-6-16(14)23)11-28(3,26)27/h5-8,10,21H,4,9,11H2,1-3H3
InChIKeyFGAVOAHYTZAMJG-UHFFFAOYSA-N
MW399.47 g/mol
LogP2.33
Rot. Bonds3

About 15-methyl-4-(methylsulfonylmethyl)-8-propanoyl-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-propanoyl-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 118863432) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is 15-methyl-4-(methylsulfonylmethyl)-8-propanoyl-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-propanoyl-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 CID118863432
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Name15-methyl-4-(methylsulfonylmethyl)-8-propanoyl-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaen-14-one
SMILESCCC(=O)N1Cc2c[nH]c3c(=O)n(C)cc(c23)-c2cc(CS(C)(=O)=O)ccc21
InChIInChI=1S/C20H21N3O4S/c1-4-17(24)23-9-13-8-21-19-18(13)15(10-22(2)20(19)25)14-7-12(5-6-16(14)23)11-28(3,26)27/h5-8,10,21H,4,9,11H2,1-3H3
InChIKeyFGAVOAHYTZAMJG-UHFFFAOYSA-N
XLogP2.33
TPSA92.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 15-methyl-4-(methylsulfonylmethyl)-8-propanoyl-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

CID 118863314
CID 118863314
CID 89656215
CID 89656215
CID 77844001
CID 77844001
CID 78425807
CID 78425807
CID 86270834
CID 86270834
CID 86270928
CID 86270928
CID 118863284
CID 118863284
CID 78320816
CID 78320816
CID 78320817
CID 78320817
CID 78321130
CID 78321130
CID 86270651
CID 86270651
CID 86270929
CID 86270929

Frequently Asked Questions

What is the IUPAC name of 15-methyl-4-(methylsulfonylmethyl)-8-propanoyl-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-propanoyl-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 118863432) is 15-methyl-4-(methylsulfonylmethyl)-8-propanoyl-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-propanoyl-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-propanoyl-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 CCC(=O)N1Cc2c[nH]c3c(=O)n(C)cc(c23)-c2cc(CS(C)(=O)=O)ccc21.
What is the InChIKey of 15-methyl-4-(methylsulfonylmethyl)-8-propanoyl-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 FGAVOAHYTZAMJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-4-17(24)23-9-13-8-21-19-18(13)15(10-22(2)20(19)25)14-7-12(5-6-16(14)23)11-28(3,26)27/h5-8,10,21H,4,9,11H2,1-3H3.
What are the key properties of 15-methyl-4-(methylsulfonylmethyl)-8-propanoyl-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-propanoyl-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 399.47 g/mol, XLogP of 2.33, 3 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-propanoyl-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 118863432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).