(4aR,10aR)-2-benzyl-3,4,4a,10a-tetrahydro-1H-[1,4]benzodioxino[3,2-c]pyridine

C18H19NO2 — CID 10378994

IUPAC(4aR,10aR)-2-benzyl-3,4,4a,10a-tetrahydro-1H-[1,4]benzodioxino[3,2-c]pyridine
SMILESc1ccc(CN2CC[C@H]3Oc4ccccc4O[C@@H]3C2)cc1
InChIInChI=1S/C18H19NO2/c1-2-6-14(7-3-1)12-19-11-10-17-18(13-19)21-16-9-5-4-8-15(16)20-17/h1-9,17-18H,10-13H2/t17-,18-/m1/s1
InChIKeySGVWSFYUIOFGDB-QZTJIDSGSA-N
MW281.36 g/mol
LogP3.10
Rot. Bonds2

About (4aR,10aR)-2-benzyl-3,4,4a,10a-tetrahydro-1H-[1,4]benzodioxino[3,2-c]pyridine

(4aR,10aR)-2-benzyl-3,4,4a,10a-tetrahydro-1H-[1,4]benzodioxino[3,2-c]pyridine (PubChem CID 10378994) has the molecular formula C18H19NO2 and a molecular weight of 281.36 g/mol. Its IUPAC name is (4aR,10aR)-2-benzyl-3,4,4a,10a-tetrahydro-1H-[1,4]benzodioxino[3,2-c]pyridine.

Molecular Properties

Compound Name(4aR,10aR)-2-benzyl-3,4,4a,10a-tetrahydro-1H-[1,4]benzodioxino[3,2-c]pyridine
PubChem CID10378994
Molecular FormulaC18H19NO2
Molecular Weight281.36 g/mol
Exact Mass281.14
IUPAC Name(4aR,10aR)-2-benzyl-3,4,4a,10a-tetrahydro-1H-[1,4]benzodioxino[3,2-c]pyridine
SMILESc1ccc(CN2CC[C@H]3Oc4ccccc4O[C@@H]3C2)cc1
InChIInChI=1S/C18H19NO2/c1-2-6-14(7-3-1)12-19-11-10-17-18(13-19)21-16-9-5-4-8-15(16)20-17/h1-9,17-18H,10-13H2/t17-,18-/m1/s1
InChIKeySGVWSFYUIOFGDB-QZTJIDSGSA-N
XLogP3.10
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4aR,10aR)-2-benzyl-3,4,4a,10a-tetrahydro-1H-[1,4]benzodioxino[3,2-c]pyridine with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (4aR,10aR)-2-benzyl-3,4,4a,10a-tetrahydro-1H-[1,4]benzodioxino[3,2-c]pyridine?
The IUPAC name of (4aR,10aR)-2-benzyl-3,4,4a,10a-tetrahydro-1H-[1,4]benzodioxino[3,2-c]pyridine (CID 10378994) is (4aR,10aR)-2-benzyl-3,4,4a,10a-tetrahydro-1H-[1,4]benzodioxino[3,2-c]pyridine.
What is the SMILES notation for (4aR,10aR)-2-benzyl-3,4,4a,10a-tetrahydro-1H-[1,4]benzodioxino[3,2-c]pyridine?
The canonical SMILES for (4aR,10aR)-2-benzyl-3,4,4a,10a-tetrahydro-1H-[1,4]benzodioxino[3,2-c]pyridine is c1ccc(CN2CC[C@H]3Oc4ccccc4O[C@@H]3C2)cc1.
What is the InChIKey of (4aR,10aR)-2-benzyl-3,4,4a,10a-tetrahydro-1H-[1,4]benzodioxino[3,2-c]pyridine?
The InChIKey is SGVWSFYUIOFGDB-QZTJIDSGSA-N. The full InChI is InChI=1S/C18H19NO2/c1-2-6-14(7-3-1)12-19-11-10-17-18(13-19)21-16-9-5-4-8-15(16)20-17/h1-9,17-18H,10-13H2/t17-,18-/m1/s1.
What are the key properties of (4aR,10aR)-2-benzyl-3,4,4a,10a-tetrahydro-1H-[1,4]benzodioxino[3,2-c]pyridine?
(4aR,10aR)-2-benzyl-3,4,4a,10a-tetrahydro-1H-[1,4]benzodioxino[3,2-c]pyridine has a molecular weight of 281.36 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,10aR)-2-benzyl-3,4,4a,10a-tetrahydro-1H-[1,4]benzodioxino[3,2-c]pyridine is sourced from PubChem (CID 10378994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).