(10S)-10-hydroxy-10-methyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-2-one

C13H15NO2 — CID 7438108

IUPAC(10S)-10-hydroxy-10-methyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-2-one
SMILESC[C@]1(O)CCN2C(=O)CCc3cccc1c32
InChIInChI=1S/C13H15NO2/c1-13(16)7-8-14-11(15)6-5-9-3-2-4-10(13)12(9)14/h2-4,16H,5-8H2,1H3/t13-/m0/s1
InChIKeyFHMNDLFMEHZYLO-ZDUSSCGKSA-N
MW217.27 g/mol
LogP1.58
Rot. Bonds

About (10S)-10-hydroxy-10-methyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-2-one

(10S)-10-hydroxy-10-methyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-2-one (PubChem CID 7438108) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is (10S)-10-hydroxy-10-methyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-2-one.

Molecular Properties

Compound Name(10S)-10-hydroxy-10-methyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-2-one
PubChem CID7438108
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name(10S)-10-hydroxy-10-methyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-2-one
SMILESC[C@]1(O)CCN2C(=O)CCc3cccc1c32
InChIInChI=1S/C13H15NO2/c1-13(16)7-8-14-11(15)6-5-9-3-2-4-10(13)12(9)14/h2-4,16H,5-8H2,1H3/t13-/m0/s1
InChIKeyFHMNDLFMEHZYLO-ZDUSSCGKSA-N
XLogP1.58
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (10S)-10-hydroxy-10-methyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-2-one?
The IUPAC name of (10S)-10-hydroxy-10-methyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-2-one (CID 7438108) is (10S)-10-hydroxy-10-methyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-2-one.
What is the SMILES notation for (10S)-10-hydroxy-10-methyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-2-one?
The canonical SMILES for (10S)-10-hydroxy-10-methyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-2-one is C[C@]1(O)CCN2C(=O)CCc3cccc1c32.
What is the InChIKey of (10S)-10-hydroxy-10-methyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-2-one?
The InChIKey is FHMNDLFMEHZYLO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H15NO2/c1-13(16)7-8-14-11(15)6-5-9-3-2-4-10(13)12(9)14/h2-4,16H,5-8H2,1H3/t13-/m0/s1.
What are the key properties of (10S)-10-hydroxy-10-methyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-2-one?
(10S)-10-hydroxy-10-methyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-2-one has a molecular weight of 217.27 g/mol, XLogP of 1.58, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (10S)-10-hydroxy-10-methyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-2-one is sourced from PubChem (CID 7438108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).