(8R)-8-tert-butyl-13-methoxy-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylic acid

C20H21N3O4 — CID 138657775

IUPAC(8R)-8-tert-butyl-13-methoxy-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylic acid
SMILESCOc1cccc2c3n(nc12)C[C@@H](C(C)(C)C)n1cc(C(=O)O)c(=O)cc1-3
InChIInChI=1S/C20H21N3O4/c1-20(2,3)16-10-23-18(11-6-5-7-15(27-4)17(11)21-23)13-8-14(24)12(19(25)26)9-22(13)16/h5-9,16H,10H2,1-4H3,(H,25,26)/t16-/m0/s1
InChIKeyRPOKFEFPUKSGKT-INIZCTEOSA-N
MW367.41 g/mol
LogP3.17
Rot. Bonds2

About (8R)-8-tert-butyl-13-methoxy-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylic acid

(8R)-8-tert-butyl-13-methoxy-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylic acid (PubChem CID 138657775) has the molecular formula C20H21N3O4 and a molecular weight of 367.41 g/mol. Its IUPAC name is (8R)-8-tert-butyl-13-methoxy-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylic acid.

Molecular Properties

Compound Name(8R)-8-tert-butyl-13-methoxy-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylic acid
PubChem CID138657775
Molecular FormulaC20H21N3O4
Molecular Weight367.41 g/mol
Exact Mass367.15
IUPAC Name(8R)-8-tert-butyl-13-methoxy-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylic acid
SMILESCOc1cccc2c3n(nc12)C[C@@H](C(C)(C)C)n1cc(C(=O)O)c(=O)cc1-3
InChIInChI=1S/C20H21N3O4/c1-20(2,3)16-10-23-18(11-6-5-7-15(27-4)17(11)21-23)13-8-14(24)12(19(25)26)9-22(13)16/h5-9,16H,10H2,1-4H3,(H,25,26)/t16-/m0/s1
InChIKeyRPOKFEFPUKSGKT-INIZCTEOSA-N
XLogP3.17
TPSA86.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (8R)-8-tert-butyl-13-methoxy-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R)-8-tert-butyl-13-methoxy-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylic acid?
The IUPAC name of (8R)-8-tert-butyl-13-methoxy-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylic acid (CID 138657775) is (8R)-8-tert-butyl-13-methoxy-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylic acid.
What is the SMILES notation for (8R)-8-tert-butyl-13-methoxy-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylic acid?
The canonical SMILES for (8R)-8-tert-butyl-13-methoxy-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylic acid is COc1cccc2c3n(nc12)C[C@@H](C(C)(C)C)n1cc(C(=O)O)c(=O)cc1-3.
What is the InChIKey of (8R)-8-tert-butyl-13-methoxy-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylic acid?
The InChIKey is RPOKFEFPUKSGKT-INIZCTEOSA-N. The full InChI is InChI=1S/C20H21N3O4/c1-20(2,3)16-10-23-18(11-6-5-7-15(27-4)17(11)21-23)13-8-14(24)12(19(25)26)9-22(13)16/h5-9,16H,10H2,1-4H3,(H,25,26)/t16-/m0/s1.
What are the key properties of (8R)-8-tert-butyl-13-methoxy-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylic acid?
(8R)-8-tert-butyl-13-methoxy-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylic acid has a molecular weight of 367.41 g/mol, XLogP of 3.17, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8R)-8-tert-butyl-13-methoxy-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylic acid is sourced from PubChem (CID 138657775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).