(1S,8R,11R,15S)-8-pyridin-2-yl-9-oxatetracyclo[6.6.1.02,7.011,15]pentadeca-2,4,6-trien-10-one

C19H17NO2 — CID 53304246

IUPAC(1S,8R,11R,15S)-8-pyridin-2-yl-9-oxatetracyclo[6.6.1.02,7.011,15]pentadeca-2,4,6-trien-10-one
SMILESO=C1O[C@@]2(c3ccccn3)c3ccccc3[C@H]3CCC[C@@H]1[C@H]32
InChIInChI=1S/C19H17NO2/c21-18-14-8-5-7-13-12-6-1-2-9-15(12)19(22-18,17(13)14)16-10-3-4-11-20-16/h1-4,6,9-11,13-14,17H,5,7-8H2/t13-,14-,17+,19-/m1/s1
InChIKeyJBBOIKLPHIEXDG-XNWVLMOPSA-N
MW291.35 g/mol
LogP3.40
Rot. Bonds1

About (1S,8R,11R,15S)-8-pyridin-2-yl-9-oxatetracyclo[6.6.1.02,7.011,15]pentadeca-2,4,6-trien-10-one

(1S,8R,11R,15S)-8-pyridin-2-yl-9-oxatetracyclo[6.6.1.02,7.011,15]pentadeca-2,4,6-trien-10-one (PubChem CID 53304246) has the molecular formula C19H17NO2 and a molecular weight of 291.35 g/mol. Its IUPAC name is (1S,8R,11R,15S)-8-pyridin-2-yl-9-oxatetracyclo[6.6.1.02,7.011,15]pentadeca-2,4,6-trien-10-one.

Molecular Properties

Compound Name(1S,8R,11R,15S)-8-pyridin-2-yl-9-oxatetracyclo[6.6.1.02,7.011,15]pentadeca-2,4,6-trien-10-one
PubChem CID53304246
Molecular FormulaC19H17NO2
Molecular Weight291.35 g/mol
Exact Mass291.13
IUPAC Name(1S,8R,11R,15S)-8-pyridin-2-yl-9-oxatetracyclo[6.6.1.02,7.011,15]pentadeca-2,4,6-trien-10-one
SMILESO=C1O[C@@]2(c3ccccn3)c3ccccc3[C@H]3CCC[C@@H]1[C@H]32
InChIInChI=1S/C19H17NO2/c21-18-14-8-5-7-13-12-6-1-2-9-15(12)19(22-18,17(13)14)16-10-3-4-11-20-16/h1-4,6,9-11,13-14,17H,5,7-8H2/t13-,14-,17+,19-/m1/s1
InChIKeyJBBOIKLPHIEXDG-XNWVLMOPSA-N
XLogP3.40
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,8R,11R,15S)-8-pyridin-2-yl-9-oxatetracyclo[6.6.1.02,7.011,15]pentadeca-2,4,6-trien-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,8R,11R,15S)-8-pyridin-2-yl-9-oxatetracyclo[6.6.1.02,7.011,15]pentadeca-2,4,6-trien-10-one?
The IUPAC name of (1S,8R,11R,15S)-8-pyridin-2-yl-9-oxatetracyclo[6.6.1.02,7.011,15]pentadeca-2,4,6-trien-10-one (CID 53304246) is (1S,8R,11R,15S)-8-pyridin-2-yl-9-oxatetracyclo[6.6.1.02,7.011,15]pentadeca-2,4,6-trien-10-one.
What is the SMILES notation for (1S,8R,11R,15S)-8-pyridin-2-yl-9-oxatetracyclo[6.6.1.02,7.011,15]pentadeca-2,4,6-trien-10-one?
The canonical SMILES for (1S,8R,11R,15S)-8-pyridin-2-yl-9-oxatetracyclo[6.6.1.02,7.011,15]pentadeca-2,4,6-trien-10-one is O=C1O[C@@]2(c3ccccn3)c3ccccc3[C@H]3CCC[C@@H]1[C@H]32.
What is the InChIKey of (1S,8R,11R,15S)-8-pyridin-2-yl-9-oxatetracyclo[6.6.1.02,7.011,15]pentadeca-2,4,6-trien-10-one?
The InChIKey is JBBOIKLPHIEXDG-XNWVLMOPSA-N. The full InChI is InChI=1S/C19H17NO2/c21-18-14-8-5-7-13-12-6-1-2-9-15(12)19(22-18,17(13)14)16-10-3-4-11-20-16/h1-4,6,9-11,13-14,17H,5,7-8H2/t13-,14-,17+,19-/m1/s1.
What are the key properties of (1S,8R,11R,15S)-8-pyridin-2-yl-9-oxatetracyclo[6.6.1.02,7.011,15]pentadeca-2,4,6-trien-10-one?
(1S,8R,11R,15S)-8-pyridin-2-yl-9-oxatetracyclo[6.6.1.02,7.011,15]pentadeca-2,4,6-trien-10-one has a molecular weight of 291.35 g/mol, XLogP of 3.40, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8R,11R,15S)-8-pyridin-2-yl-9-oxatetracyclo[6.6.1.02,7.011,15]pentadeca-2,4,6-trien-10-one is sourced from PubChem (CID 53304246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).