(11S,16R)-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene-14-carboxylate

C15H17N2O3- — CID 20627662

IUPAC(11S,16R)-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene-14-carboxylate
SMILESO=C([O-])N1CC[C@H]2[C@@H](C1)c1cccc3c1N2CCOC3
InChIInChI=1S/C15H18N2O3/c18-15(19)16-5-4-13-12(8-16)11-3-1-2-10-9-20-7-6-17(13)14(10)11/h1-3,12-13H,4-9H2,(H,18,19)/p-1/t12-,13-/m0/s1
InChIKeyIABPUMBVDITKKR-STQMWFEESA-M
MW273.31 g/mol
LogP0.54
Rot. Bonds

About (11S,16R)-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene-14-carboxylate

(11S,16R)-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene-14-carboxylate (PubChem CID 20627662) has the molecular formula C15H17N2O3- and a molecular weight of 273.31 g/mol. Its IUPAC name is (11S,16R)-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene-14-carboxylate.

Molecular Properties

Compound Name(11S,16R)-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene-14-carboxylate
PubChem CID20627662
Molecular FormulaC15H17N2O3-
Molecular Weight273.31 g/mol
Exact Mass273.12
IUPAC Name(11S,16R)-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene-14-carboxylate
SMILESO=C([O-])N1CC[C@H]2[C@@H](C1)c1cccc3c1N2CCOC3
InChIInChI=1S/C15H18N2O3/c18-15(19)16-5-4-13-12(8-16)11-3-1-2-10-9-20-7-6-17(13)14(10)11/h1-3,12-13H,4-9H2,(H,18,19)/p-1/t12-,13-/m0/s1
InChIKeyIABPUMBVDITKKR-STQMWFEESA-M
XLogP0.54
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (11S,16R)-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene-14-carboxylate?
The IUPAC name of (11S,16R)-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene-14-carboxylate (CID 20627662) is (11S,16R)-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene-14-carboxylate.
What is the SMILES notation for (11S,16R)-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene-14-carboxylate?
The canonical SMILES for (11S,16R)-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene-14-carboxylate is O=C([O-])N1CC[C@H]2[C@@H](C1)c1cccc3c1N2CCOC3.
What is the InChIKey of (11S,16R)-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene-14-carboxylate?
The InChIKey is IABPUMBVDITKKR-STQMWFEESA-M. The full InChI is InChI=1S/C15H18N2O3/c18-15(19)16-5-4-13-12(8-16)11-3-1-2-10-9-20-7-6-17(13)14(10)11/h1-3,12-13H,4-9H2,(H,18,19)/p-1/t12-,13-/m0/s1.
What are the key properties of (11S,16R)-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene-14-carboxylate?
(11S,16R)-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene-14-carboxylate has a molecular weight of 273.31 g/mol, XLogP of 0.54, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (11S,16R)-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene-14-carboxylate is sourced from PubChem (CID 20627662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).