N-[(13E)-13-ethylidene-5-methoxy-11-methylidene-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]-methylboronamidic acid

C17H23BN2O2 — CID 20676723

IUPACN-[(13E)-13-ethylidene-5-methoxy-11-methylidene-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]-methylboronamidic acid
SMILESC=C1CC2Cc3nc(OC)ccc3C(NB(C)O)(C1)/C2=C/C
InChIInChI=1S/C17H23BN2O2/c1-5-13-12-8-11(2)10-17(13,20-18(3)21)14-6-7-16(22-4)19-15(14)9-12/h5-7,12,20-21H,2,8-10H2,1,3-4H3/b13-5+
InChIKeyLUEMKGWIRYSGOC-WLRTZDKTSA-N
MW298.20 g/mol
LogP2.45
Rot. Bonds3

About N-[(13E)-13-ethylidene-5-methoxy-11-methylidene-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]-methylboronamidic acid

N-[(13E)-13-ethylidene-5-methoxy-11-methylidene-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]-methylboronamidic acid (PubChem CID 20676723) has the molecular formula C17H23BN2O2 and a molecular weight of 298.20 g/mol. Its IUPAC name is N-[(13E)-13-ethylidene-5-methoxy-11-methylidene-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]-methylboronamidic acid.

Molecular Properties

Compound NameN-[(13E)-13-ethylidene-5-methoxy-11-methylidene-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]-methylboronamidic acid
PubChem CID20676723
Molecular FormulaC17H23BN2O2
Molecular Weight298.20 g/mol
Exact Mass298.19
IUPAC NameN-[(13E)-13-ethylidene-5-methoxy-11-methylidene-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]-methylboronamidic acid
SMILESC=C1CC2Cc3nc(OC)ccc3C(NB(C)O)(C1)/C2=C/C
InChIInChI=1S/C17H23BN2O2/c1-5-13-12-8-11(2)10-17(13,20-18(3)21)14-6-7-16(22-4)19-15(14)9-12/h5-7,12,20-21H,2,8-10H2,1,3-4H3/b13-5+
InChIKeyLUEMKGWIRYSGOC-WLRTZDKTSA-N
XLogP2.45
TPSA54.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.20
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(13E)-13-ethylidene-5-methoxy-11-methylidene-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]-methylboronamidic acid?
The IUPAC name of N-[(13E)-13-ethylidene-5-methoxy-11-methylidene-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]-methylboronamidic acid (CID 20676723) is N-[(13E)-13-ethylidene-5-methoxy-11-methylidene-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]-methylboronamidic acid.
What is the SMILES notation for N-[(13E)-13-ethylidene-5-methoxy-11-methylidene-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]-methylboronamidic acid?
The canonical SMILES for N-[(13E)-13-ethylidene-5-methoxy-11-methylidene-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]-methylboronamidic acid is C=C1CC2Cc3nc(OC)ccc3C(NB(C)O)(C1)/C2=C/C.
What is the InChIKey of N-[(13E)-13-ethylidene-5-methoxy-11-methylidene-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]-methylboronamidic acid?
The InChIKey is LUEMKGWIRYSGOC-WLRTZDKTSA-N. The full InChI is InChI=1S/C17H23BN2O2/c1-5-13-12-8-11(2)10-17(13,20-18(3)21)14-6-7-16(22-4)19-15(14)9-12/h5-7,12,20-21H,2,8-10H2,1,3-4H3/b13-5+.
What are the key properties of N-[(13E)-13-ethylidene-5-methoxy-11-methylidene-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]-methylboronamidic acid?
N-[(13E)-13-ethylidene-5-methoxy-11-methylidene-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]-methylboronamidic acid has a molecular weight of 298.20 g/mol, XLogP of 2.45, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(13E)-13-ethylidene-5-methoxy-11-methylidene-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]-methylboronamidic acid is sourced from PubChem (CID 20676723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).