(8R)-8-tert-butyl-12-oxo-4-phenyl-5,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraene-11-carboxylic acid

C21H21N3O3 — CID 164729553

IUPAC(8R)-8-tert-butyl-12-oxo-4-phenyl-5,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraene-11-carboxylic acid
SMILESCC(C)(C)[C@@H]1Cn2nc(-c3ccccc3)cc2-c2cc(=O)c(C(=O)O)cn21
InChIInChI=1S/C21H21N3O3/c1-21(2,3)19-12-24-17(9-15(22-24)13-7-5-4-6-8-13)16-10-18(25)14(20(26)27)11-23(16)19/h4-11,19H,12H2,1-3H3,(H,26,27)/t19-/m0/s1
InChIKeyVUDWKVMOMRVBJD-IBGZPJMESA-N
MW363.42 g/mol
LogP3.68
Rot. Bonds2

About (8R)-8-tert-butyl-12-oxo-4-phenyl-5,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraene-11-carboxylic acid

(8R)-8-tert-butyl-12-oxo-4-phenyl-5,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraene-11-carboxylic acid (PubChem CID 164729553) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is (8R)-8-tert-butyl-12-oxo-4-phenyl-5,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraene-11-carboxylic acid.

Molecular Properties

Compound Name(8R)-8-tert-butyl-12-oxo-4-phenyl-5,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraene-11-carboxylic acid
PubChem CID164729553
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name(8R)-8-tert-butyl-12-oxo-4-phenyl-5,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraene-11-carboxylic acid
SMILESCC(C)(C)[C@@H]1Cn2nc(-c3ccccc3)cc2-c2cc(=O)c(C(=O)O)cn21
InChIInChI=1S/C21H21N3O3/c1-21(2,3)19-12-24-17(9-15(22-24)13-7-5-4-6-8-13)16-10-18(25)14(20(26)27)11-23(16)19/h4-11,19H,12H2,1-3H3,(H,26,27)/t19-/m0/s1
InChIKeyVUDWKVMOMRVBJD-IBGZPJMESA-N
XLogP3.68
TPSA77.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (8R)-8-tert-butyl-12-oxo-4-phenyl-5,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraene-11-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R)-8-tert-butyl-12-oxo-4-phenyl-5,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraene-11-carboxylic acid?
The IUPAC name of (8R)-8-tert-butyl-12-oxo-4-phenyl-5,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraene-11-carboxylic acid (CID 164729553) is (8R)-8-tert-butyl-12-oxo-4-phenyl-5,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraene-11-carboxylic acid.
What is the SMILES notation for (8R)-8-tert-butyl-12-oxo-4-phenyl-5,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraene-11-carboxylic acid?
The canonical SMILES for (8R)-8-tert-butyl-12-oxo-4-phenyl-5,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraene-11-carboxylic acid is CC(C)(C)[C@@H]1Cn2nc(-c3ccccc3)cc2-c2cc(=O)c(C(=O)O)cn21.
What is the InChIKey of (8R)-8-tert-butyl-12-oxo-4-phenyl-5,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraene-11-carboxylic acid?
The InChIKey is VUDWKVMOMRVBJD-IBGZPJMESA-N. The full InChI is InChI=1S/C21H21N3O3/c1-21(2,3)19-12-24-17(9-15(22-24)13-7-5-4-6-8-13)16-10-18(25)14(20(26)27)11-23(16)19/h4-11,19H,12H2,1-3H3,(H,26,27)/t19-/m0/s1.
What are the key properties of (8R)-8-tert-butyl-12-oxo-4-phenyl-5,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraene-11-carboxylic acid?
(8R)-8-tert-butyl-12-oxo-4-phenyl-5,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraene-11-carboxylic acid has a molecular weight of 363.42 g/mol, XLogP of 3.68, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8R)-8-tert-butyl-12-oxo-4-phenyl-5,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraene-11-carboxylic acid is sourced from PubChem (CID 164729553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).