(6R,9R)-8-benzyl-5-oxa-8-azatricyclo[12.4.0.06,9]octadeca-1(18),14,16-trien-2,12-diyn-7-one

C23H19NO2 — CID 101403657

IUPAC(6R,9R)-8-benzyl-5-oxa-8-azatricyclo[12.4.0.06,9]octadeca-1(18),14,16-trien-2,12-diyn-7-one
SMILESO=C1[C@@H]2OCC#Cc3ccccc3C#CCC[C@H]2N1Cc1ccccc1
InChIInChI=1S/C23H19NO2/c25-23-22-21(24(23)17-18-9-2-1-3-10-18)15-7-6-13-19-11-4-5-12-20(19)14-8-16-26-22/h1-5,9-12,21-22H,7,15-17H2/t21-,22-/m1/s1
InChIKeySMTKFYXXIIDKCK-FGZHOGPDSA-N
MW341.41 g/mol
LogP2.98
Rot. Bonds2

About (6R,9R)-8-benzyl-5-oxa-8-azatricyclo[12.4.0.06,9]octadeca-1(18),14,16-trien-2,12-diyn-7-one

(6R,9R)-8-benzyl-5-oxa-8-azatricyclo[12.4.0.06,9]octadeca-1(18),14,16-trien-2,12-diyn-7-one (PubChem CID 101403657) has the molecular formula C23H19NO2 and a molecular weight of 341.41 g/mol. Its IUPAC name is (6R,9R)-8-benzyl-5-oxa-8-azatricyclo[12.4.0.06,9]octadeca-1(18),14,16-trien-2,12-diyn-7-one.

Molecular Properties

Compound Name(6R,9R)-8-benzyl-5-oxa-8-azatricyclo[12.4.0.06,9]octadeca-1(18),14,16-trien-2,12-diyn-7-one
PubChem CID101403657
Molecular FormulaC23H19NO2
Molecular Weight341.41 g/mol
Exact Mass341.14
IUPAC Name(6R,9R)-8-benzyl-5-oxa-8-azatricyclo[12.4.0.06,9]octadeca-1(18),14,16-trien-2,12-diyn-7-one
SMILESO=C1[C@@H]2OCC#Cc3ccccc3C#CCC[C@H]2N1Cc1ccccc1
InChIInChI=1S/C23H19NO2/c25-23-22-21(24(23)17-18-9-2-1-3-10-18)15-7-6-13-19-11-4-5-12-20(19)14-8-16-26-22/h1-5,9-12,21-22H,7,15-17H2/t21-,22-/m1/s1
InChIKeySMTKFYXXIIDKCK-FGZHOGPDSA-N
XLogP2.98
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6R,9R)-8-benzyl-5-oxa-8-azatricyclo[12.4.0.06,9]octadeca-1(18),14,16-trien-2,12-diyn-7-one?
The IUPAC name of (6R,9R)-8-benzyl-5-oxa-8-azatricyclo[12.4.0.06,9]octadeca-1(18),14,16-trien-2,12-diyn-7-one (CID 101403657) is (6R,9R)-8-benzyl-5-oxa-8-azatricyclo[12.4.0.06,9]octadeca-1(18),14,16-trien-2,12-diyn-7-one.
What is the SMILES notation for (6R,9R)-8-benzyl-5-oxa-8-azatricyclo[12.4.0.06,9]octadeca-1(18),14,16-trien-2,12-diyn-7-one?
The canonical SMILES for (6R,9R)-8-benzyl-5-oxa-8-azatricyclo[12.4.0.06,9]octadeca-1(18),14,16-trien-2,12-diyn-7-one is O=C1[C@@H]2OCC#Cc3ccccc3C#CCC[C@H]2N1Cc1ccccc1.
What is the InChIKey of (6R,9R)-8-benzyl-5-oxa-8-azatricyclo[12.4.0.06,9]octadeca-1(18),14,16-trien-2,12-diyn-7-one?
The InChIKey is SMTKFYXXIIDKCK-FGZHOGPDSA-N. The full InChI is InChI=1S/C23H19NO2/c25-23-22-21(24(23)17-18-9-2-1-3-10-18)15-7-6-13-19-11-4-5-12-20(19)14-8-16-26-22/h1-5,9-12,21-22H,7,15-17H2/t21-,22-/m1/s1.
What are the key properties of (6R,9R)-8-benzyl-5-oxa-8-azatricyclo[12.4.0.06,9]octadeca-1(18),14,16-trien-2,12-diyn-7-one?
(6R,9R)-8-benzyl-5-oxa-8-azatricyclo[12.4.0.06,9]octadeca-1(18),14,16-trien-2,12-diyn-7-one has a molecular weight of 341.41 g/mol, XLogP of 2.98, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,9R)-8-benzyl-5-oxa-8-azatricyclo[12.4.0.06,9]octadeca-1(18),14,16-trien-2,12-diyn-7-one is sourced from PubChem (CID 101403657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).