(1S,4R,7R,12R)-4-pyridin-2-yl-3-oxatricyclo[5.4.1.04,12]dodecan-2-one

C16H19NO2 — CID 139091881

IUPAC(1S,4R,7R,12R)-4-pyridin-2-yl-3-oxatricyclo[5.4.1.04,12]dodecan-2-one
SMILESO=C1O[C@]2(c3ccccn3)CC[C@H]3CCCC[C@H]1[C@@H]32
InChIInChI=1S/C16H19NO2/c18-15-12-6-2-1-5-11-8-9-16(19-15,14(11)12)13-7-3-4-10-17-13/h3-4,7,10-12,14H,1-2,5-6,8-9H2/t11-,12+,14-,16+/m1/s1
InChIKeyVZEDDFDHYRWVLP-FIRUKDTASA-N
MW257.33 g/mol
LogP3.05
Rot. Bonds1

About (1S,4R,7R,12R)-4-pyridin-2-yl-3-oxatricyclo[5.4.1.04,12]dodecan-2-one

(1S,4R,7R,12R)-4-pyridin-2-yl-3-oxatricyclo[5.4.1.04,12]dodecan-2-one (PubChem CID 139091881) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is (1S,4R,7R,12R)-4-pyridin-2-yl-3-oxatricyclo[5.4.1.04,12]dodecan-2-one.

Molecular Properties

Compound Name(1S,4R,7R,12R)-4-pyridin-2-yl-3-oxatricyclo[5.4.1.04,12]dodecan-2-one
PubChem CID139091881
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Name(1S,4R,7R,12R)-4-pyridin-2-yl-3-oxatricyclo[5.4.1.04,12]dodecan-2-one
SMILESO=C1O[C@]2(c3ccccn3)CC[C@H]3CCCC[C@H]1[C@@H]32
InChIInChI=1S/C16H19NO2/c18-15-12-6-2-1-5-11-8-9-16(19-15,14(11)12)13-7-3-4-10-17-13/h3-4,7,10-12,14H,1-2,5-6,8-9H2/t11-,12+,14-,16+/m1/s1
InChIKeyVZEDDFDHYRWVLP-FIRUKDTASA-N
XLogP3.05
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,7R,12R)-4-pyridin-2-yl-3-oxatricyclo[5.4.1.04,12]dodecan-2-one?
The IUPAC name of (1S,4R,7R,12R)-4-pyridin-2-yl-3-oxatricyclo[5.4.1.04,12]dodecan-2-one (CID 139091881) is (1S,4R,7R,12R)-4-pyridin-2-yl-3-oxatricyclo[5.4.1.04,12]dodecan-2-one.
What is the SMILES notation for (1S,4R,7R,12R)-4-pyridin-2-yl-3-oxatricyclo[5.4.1.04,12]dodecan-2-one?
The canonical SMILES for (1S,4R,7R,12R)-4-pyridin-2-yl-3-oxatricyclo[5.4.1.04,12]dodecan-2-one is O=C1O[C@]2(c3ccccn3)CC[C@H]3CCCC[C@H]1[C@@H]32.
What is the InChIKey of (1S,4R,7R,12R)-4-pyridin-2-yl-3-oxatricyclo[5.4.1.04,12]dodecan-2-one?
The InChIKey is VZEDDFDHYRWVLP-FIRUKDTASA-N. The full InChI is InChI=1S/C16H19NO2/c18-15-12-6-2-1-5-11-8-9-16(19-15,14(11)12)13-7-3-4-10-17-13/h3-4,7,10-12,14H,1-2,5-6,8-9H2/t11-,12+,14-,16+/m1/s1.
What are the key properties of (1S,4R,7R,12R)-4-pyridin-2-yl-3-oxatricyclo[5.4.1.04,12]dodecan-2-one?
(1S,4R,7R,12R)-4-pyridin-2-yl-3-oxatricyclo[5.4.1.04,12]dodecan-2-one has a molecular weight of 257.33 g/mol, XLogP of 3.05, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,7R,12R)-4-pyridin-2-yl-3-oxatricyclo[5.4.1.04,12]dodecan-2-one is sourced from PubChem (CID 139091881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).