(6R)-10-(methoxymethyl)-3,3-dimethyl-15-oxo-9-(trifluoromethylsulfonyloxy)-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid

C21H21F3N2O7S — CID 135316202

IUPAC(6R)-10-(methoxymethyl)-3,3-dimethyl-15-oxo-9-(trifluoromethylsulfonyloxy)-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid
SMILESCOCc1cc2c(cc1OS(=O)(=O)C(F)(F)F)[C@H]1CCC(C)(C)N1n1cc(C(=O)O)c(=O)cc1-2
InChIInChI=1S/C21H21F3N2O7S/c1-20(2)5-4-15-13-7-18(33-34(30,31)21(22,23)24)11(10-32-3)6-12(13)16-8-17(27)14(19(28)29)9-25(16)26(15)20/h6-9,15H,4-5,10H2,1-3H3,(H,28,29)/t15-/m1/s1
InChIKeyPPDZWRIOCGINQC-OAHLLOKOSA-N
MW502.47 g/mol
LogP3.15
Rot. Bonds5

About (6R)-10-(methoxymethyl)-3,3-dimethyl-15-oxo-9-(trifluoromethylsulfonyloxy)-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid

(6R)-10-(methoxymethyl)-3,3-dimethyl-15-oxo-9-(trifluoromethylsulfonyloxy)-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid (PubChem CID 135316202) has the molecular formula C21H21F3N2O7S and a molecular weight of 502.47 g/mol. Its IUPAC name is (6R)-10-(methoxymethyl)-3,3-dimethyl-15-oxo-9-(trifluoromethylsulfonyloxy)-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid.

Molecular Properties

Compound Name(6R)-10-(methoxymethyl)-3,3-dimethyl-15-oxo-9-(trifluoromethylsulfonyloxy)-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid
PubChem CID135316202
Molecular FormulaC21H21F3N2O7S
Molecular Weight502.47 g/mol
Exact Mass502.10
IUPAC Name(6R)-10-(methoxymethyl)-3,3-dimethyl-15-oxo-9-(trifluoromethylsulfonyloxy)-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid
SMILESCOCc1cc2c(cc1OS(=O)(=O)C(F)(F)F)[C@H]1CCC(C)(C)N1n1cc(C(=O)O)c(=O)cc1-2
InChIInChI=1S/C21H21F3N2O7S/c1-20(2)5-4-15-13-7-18(33-34(30,31)21(22,23)24)11(10-32-3)6-12(13)16-8-17(27)14(19(28)29)9-25(16)26(15)20/h6-9,15H,4-5,10H2,1-3H3,(H,28,29)/t15-/m1/s1
InChIKeyPPDZWRIOCGINQC-OAHLLOKOSA-N
XLogP3.15
TPSA115.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.47
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6R)-10-(methoxymethyl)-3,3-dimethyl-15-oxo-9-(trifluoromethylsulfonyloxy)-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid?
The IUPAC name of (6R)-10-(methoxymethyl)-3,3-dimethyl-15-oxo-9-(trifluoromethylsulfonyloxy)-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid (CID 135316202) is (6R)-10-(methoxymethyl)-3,3-dimethyl-15-oxo-9-(trifluoromethylsulfonyloxy)-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid.
What is the SMILES notation for (6R)-10-(methoxymethyl)-3,3-dimethyl-15-oxo-9-(trifluoromethylsulfonyloxy)-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid?
The canonical SMILES for (6R)-10-(methoxymethyl)-3,3-dimethyl-15-oxo-9-(trifluoromethylsulfonyloxy)-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid is COCc1cc2c(cc1OS(=O)(=O)C(F)(F)F)[C@H]1CCC(C)(C)N1n1cc(C(=O)O)c(=O)cc1-2.
What is the InChIKey of (6R)-10-(methoxymethyl)-3,3-dimethyl-15-oxo-9-(trifluoromethylsulfonyloxy)-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid?
The InChIKey is PPDZWRIOCGINQC-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H21F3N2O7S/c1-20(2)5-4-15-13-7-18(33-34(30,31)21(22,23)24)11(10-32-3)6-12(13)16-8-17(27)14(19(28)29)9-25(16)26(15)20/h6-9,15H,4-5,10H2,1-3H3,(H,28,29)/t15-/m1/s1.
What are the key properties of (6R)-10-(methoxymethyl)-3,3-dimethyl-15-oxo-9-(trifluoromethylsulfonyloxy)-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid?
(6R)-10-(methoxymethyl)-3,3-dimethyl-15-oxo-9-(trifluoromethylsulfonyloxy)-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid has a molecular weight of 502.47 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-10-(methoxymethyl)-3,3-dimethyl-15-oxo-9-(trifluoromethylsulfonyloxy)-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid is sourced from PubChem (CID 135316202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).