(4S,6R)-N-benzyl-9-methoxy-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-6-amine

C19H21NO2 — CID 10709004

IUPAC(4S,6R)-N-benzyl-9-methoxy-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-6-amine
SMILESCOc1ccc2c3c1C[C@H](NCc1ccccc1)C[C@@H]3CO2
InChIInChI=1S/C19H21NO2/c1-21-17-7-8-18-19-14(12-22-18)9-15(10-16(17)19)20-11-13-5-3-2-4-6-13/h2-8,14-15,20H,9-12H2,1H3/t14-,15-/m1/s1
InChIKeyCDKGFLGTGWGSOY-HUUCEWRRSA-N
MW295.38 g/mol
LogP3.28
Rot. Bonds4

About (4S,6R)-N-benzyl-9-methoxy-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-6-amine

(4S,6R)-N-benzyl-9-methoxy-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-6-amine (PubChem CID 10709004) has the molecular formula C19H21NO2 and a molecular weight of 295.38 g/mol. Its IUPAC name is (4S,6R)-N-benzyl-9-methoxy-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-6-amine.

Molecular Properties

Compound Name(4S,6R)-N-benzyl-9-methoxy-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-6-amine
PubChem CID10709004
Molecular FormulaC19H21NO2
Molecular Weight295.38 g/mol
Exact Mass295.16
IUPAC Name(4S,6R)-N-benzyl-9-methoxy-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-6-amine
SMILESCOc1ccc2c3c1C[C@H](NCc1ccccc1)C[C@@H]3CO2
InChIInChI=1S/C19H21NO2/c1-21-17-7-8-18-19-14(12-22-18)9-15(10-16(17)19)20-11-13-5-3-2-4-6-13/h2-8,14-15,20H,9-12H2,1H3/t14-,15-/m1/s1
InChIKeyCDKGFLGTGWGSOY-HUUCEWRRSA-N
XLogP3.28
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4S,6R)-N-benzyl-9-methoxy-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-6-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4S,6R)-N-benzyl-9-methoxy-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-6-amine?
The IUPAC name of (4S,6R)-N-benzyl-9-methoxy-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-6-amine (CID 10709004) is (4S,6R)-N-benzyl-9-methoxy-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-6-amine.
What is the SMILES notation for (4S,6R)-N-benzyl-9-methoxy-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-6-amine?
The canonical SMILES for (4S,6R)-N-benzyl-9-methoxy-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-6-amine is COc1ccc2c3c1C[C@H](NCc1ccccc1)C[C@@H]3CO2.
What is the InChIKey of (4S,6R)-N-benzyl-9-methoxy-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-6-amine?
The InChIKey is CDKGFLGTGWGSOY-HUUCEWRRSA-N. The full InChI is InChI=1S/C19H21NO2/c1-21-17-7-8-18-19-14(12-22-18)9-15(10-16(17)19)20-11-13-5-3-2-4-6-13/h2-8,14-15,20H,9-12H2,1H3/t14-,15-/m1/s1.
What are the key properties of (4S,6R)-N-benzyl-9-methoxy-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-6-amine?
(4S,6R)-N-benzyl-9-methoxy-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-6-amine has a molecular weight of 295.38 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6R)-N-benzyl-9-methoxy-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-6-amine is sourced from PubChem (CID 10709004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).