(4S)-4-hydroxy-4-phenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one

C18H17NO2 — CID 146165111

IUPAC(4S)-4-hydroxy-4-phenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
SMILESO=C1C[C@](O)(c2ccccc2)c2cccc3c2N1CCC3
InChIInChI=1S/C18H17NO2/c20-16-12-18(21,14-8-2-1-3-9-14)15-10-4-6-13-7-5-11-19(16)17(13)15/h1-4,6,8-10,21H,5,7,11-12H2/t18-/m0/s1
InChIKeyFIRDJIYDCHMZIU-SFHVURJKSA-N
MW279.34 g/mol
LogP2.61
Rot. Bonds1

About (4S)-4-hydroxy-4-phenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one

(4S)-4-hydroxy-4-phenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one (PubChem CID 146165111) has the molecular formula C18H17NO2 and a molecular weight of 279.34 g/mol. Its IUPAC name is (4S)-4-hydroxy-4-phenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one.

Molecular Properties

Compound Name(4S)-4-hydroxy-4-phenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
PubChem CID146165111
Molecular FormulaC18H17NO2
Molecular Weight279.34 g/mol
Exact Mass279.13
IUPAC Name(4S)-4-hydroxy-4-phenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
SMILESO=C1C[C@](O)(c2ccccc2)c2cccc3c2N1CCC3
InChIInChI=1S/C18H17NO2/c20-16-12-18(21,14-8-2-1-3-9-14)15-10-4-6-13-7-5-11-19(16)17(13)15/h1-4,6,8-10,21H,5,7,11-12H2/t18-/m0/s1
InChIKeyFIRDJIYDCHMZIU-SFHVURJKSA-N
XLogP2.61
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-hydroxy-4-phenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one?
The IUPAC name of (4S)-4-hydroxy-4-phenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one (CID 146165111) is (4S)-4-hydroxy-4-phenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one.
What is the SMILES notation for (4S)-4-hydroxy-4-phenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one?
The canonical SMILES for (4S)-4-hydroxy-4-phenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one is O=C1C[C@](O)(c2ccccc2)c2cccc3c2N1CCC3.
What is the InChIKey of (4S)-4-hydroxy-4-phenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one?
The InChIKey is FIRDJIYDCHMZIU-SFHVURJKSA-N. The full InChI is InChI=1S/C18H17NO2/c20-16-12-18(21,14-8-2-1-3-9-14)15-10-4-6-13-7-5-11-19(16)17(13)15/h1-4,6,8-10,21H,5,7,11-12H2/t18-/m0/s1.
What are the key properties of (4S)-4-hydroxy-4-phenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one?
(4S)-4-hydroxy-4-phenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one has a molecular weight of 279.34 g/mol, XLogP of 2.61, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-hydroxy-4-phenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one is sourced from PubChem (CID 146165111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).