(1S,9R,12R)-11-methyl-8-oxa-11-azatetracyclo[10.3.1.01,9.02,7]hexadeca-2(7),3,5-trien-4-ol

C15H19NO2 — CID 12048050

IUPAC(1S,9R,12R)-11-methyl-8-oxa-11-azatetracyclo[10.3.1.01,9.02,7]hexadeca-2(7),3,5-trien-4-ol
SMILESCN1C[C@@H]2Oc3ccc(O)cc3[C@@]23CCC[C@@H]1C3
InChIInChI=1S/C15H19NO2/c1-16-9-14-15(6-2-3-10(16)8-15)12-7-11(17)4-5-13(12)18-14/h4-5,7,10,14,17H,2-3,6,8-9H2,1H3/t10-,14+,15+/m1/s1
InChIKeyXFZCVBMZVIYKCQ-ONERCXAPSA-N
MW245.32 g/mol
LogP2.28
Rot. Bonds

About (1S,9R,12R)-11-methyl-8-oxa-11-azatetracyclo[10.3.1.01,9.02,7]hexadeca-2(7),3,5-trien-4-ol

(1S,9R,12R)-11-methyl-8-oxa-11-azatetracyclo[10.3.1.01,9.02,7]hexadeca-2(7),3,5-trien-4-ol (PubChem CID 12048050) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is (1S,9R,12R)-11-methyl-8-oxa-11-azatetracyclo[10.3.1.01,9.02,7]hexadeca-2(7),3,5-trien-4-ol.

Molecular Properties

Compound Name(1S,9R,12R)-11-methyl-8-oxa-11-azatetracyclo[10.3.1.01,9.02,7]hexadeca-2(7),3,5-trien-4-ol
PubChem CID12048050
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC Name(1S,9R,12R)-11-methyl-8-oxa-11-azatetracyclo[10.3.1.01,9.02,7]hexadeca-2(7),3,5-trien-4-ol
SMILESCN1C[C@@H]2Oc3ccc(O)cc3[C@@]23CCC[C@@H]1C3
InChIInChI=1S/C15H19NO2/c1-16-9-14-15(6-2-3-10(16)8-15)12-7-11(17)4-5-13(12)18-14/h4-5,7,10,14,17H,2-3,6,8-9H2,1H3/t10-,14+,15+/m1/s1
InChIKeyXFZCVBMZVIYKCQ-ONERCXAPSA-N
XLogP2.28
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,9R,12R)-11-methyl-8-oxa-11-azatetracyclo[10.3.1.01,9.02,7]hexadeca-2(7),3,5-trien-4-ol?
The IUPAC name of (1S,9R,12R)-11-methyl-8-oxa-11-azatetracyclo[10.3.1.01,9.02,7]hexadeca-2(7),3,5-trien-4-ol (CID 12048050) is (1S,9R,12R)-11-methyl-8-oxa-11-azatetracyclo[10.3.1.01,9.02,7]hexadeca-2(7),3,5-trien-4-ol.
What is the SMILES notation for (1S,9R,12R)-11-methyl-8-oxa-11-azatetracyclo[10.3.1.01,9.02,7]hexadeca-2(7),3,5-trien-4-ol?
The canonical SMILES for (1S,9R,12R)-11-methyl-8-oxa-11-azatetracyclo[10.3.1.01,9.02,7]hexadeca-2(7),3,5-trien-4-ol is CN1C[C@@H]2Oc3ccc(O)cc3[C@@]23CCC[C@@H]1C3.
What is the InChIKey of (1S,9R,12R)-11-methyl-8-oxa-11-azatetracyclo[10.3.1.01,9.02,7]hexadeca-2(7),3,5-trien-4-ol?
The InChIKey is XFZCVBMZVIYKCQ-ONERCXAPSA-N. The full InChI is InChI=1S/C15H19NO2/c1-16-9-14-15(6-2-3-10(16)8-15)12-7-11(17)4-5-13(12)18-14/h4-5,7,10,14,17H,2-3,6,8-9H2,1H3/t10-,14+,15+/m1/s1.
What are the key properties of (1S,9R,12R)-11-methyl-8-oxa-11-azatetracyclo[10.3.1.01,9.02,7]hexadeca-2(7),3,5-trien-4-ol?
(1S,9R,12R)-11-methyl-8-oxa-11-azatetracyclo[10.3.1.01,9.02,7]hexadeca-2(7),3,5-trien-4-ol has a molecular weight of 245.32 g/mol, XLogP of 2.28, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,12R)-11-methyl-8-oxa-11-azatetracyclo[10.3.1.01,9.02,7]hexadeca-2(7),3,5-trien-4-ol is sourced from PubChem (CID 12048050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).