tert-butyl (7R)-2,5,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9,12(16),13-tetraene-5-carboxylate

C18H23N3O2 — CID 124567123

IUPACtert-butyl (7R)-2,5,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9,12(16),13-tetraene-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN2c3cccc4[nH]cc(c34)C[C@@H]2C1
InChIInChI=1S/C18H23N3O2/c1-18(2,3)23-17(22)20-7-8-21-13(11-20)9-12-10-19-14-5-4-6-15(21)16(12)14/h4-6,10,13,19H,7-9,11H2,1-3H3/t13-/m1/s1
InChIKeyZQTKNJFREZWTSF-CYBMUJFWSA-N
MW313.40 g/mol
LogP3.15
Rot. Bonds

About tert-butyl (7R)-2,5,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9,12(16),13-tetraene-5-carboxylate

tert-butyl (7R)-2,5,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9,12(16),13-tetraene-5-carboxylate (PubChem CID 124567123) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is tert-butyl (7R)-2,5,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9,12(16),13-tetraene-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (7R)-2,5,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9,12(16),13-tetraene-5-carboxylate
PubChem CID124567123
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Nametert-butyl (7R)-2,5,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9,12(16),13-tetraene-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN2c3cccc4[nH]cc(c34)C[C@@H]2C1
InChIInChI=1S/C18H23N3O2/c1-18(2,3)23-17(22)20-7-8-21-13(11-20)9-12-10-19-14-5-4-6-15(21)16(12)14/h4-6,10,13,19H,7-9,11H2,1-3H3/t13-/m1/s1
InChIKeyZQTKNJFREZWTSF-CYBMUJFWSA-N
XLogP3.15
TPSA48.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl (7R)-2,5,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9,12(16),13-tetraene-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (7R)-2,5,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9,12(16),13-tetraene-5-carboxylate?
The IUPAC name of tert-butyl (7R)-2,5,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9,12(16),13-tetraene-5-carboxylate (CID 124567123) is tert-butyl (7R)-2,5,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9,12(16),13-tetraene-5-carboxylate.
What is the SMILES notation for tert-butyl (7R)-2,5,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9,12(16),13-tetraene-5-carboxylate?
The canonical SMILES for tert-butyl (7R)-2,5,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9,12(16),13-tetraene-5-carboxylate is CC(C)(C)OC(=O)N1CCN2c3cccc4[nH]cc(c34)C[C@@H]2C1.
What is the InChIKey of tert-butyl (7R)-2,5,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9,12(16),13-tetraene-5-carboxylate?
The InChIKey is ZQTKNJFREZWTSF-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-18(2,3)23-17(22)20-7-8-21-13(11-20)9-12-10-19-14-5-4-6-15(21)16(12)14/h4-6,10,13,19H,7-9,11H2,1-3H3/t13-/m1/s1.
What are the key properties of tert-butyl (7R)-2,5,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9,12(16),13-tetraene-5-carboxylate?
tert-butyl (7R)-2,5,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9,12(16),13-tetraene-5-carboxylate has a molecular weight of 313.40 g/mol, XLogP of 3.15, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (7R)-2,5,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9,12(16),13-tetraene-5-carboxylate is sourced from PubChem (CID 124567123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).