(2S,3S)-3-phenoxy-2-phenyl-5-azatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-4-one

C24H21NO2 — CID 69417133

IUPAC(2S,3S)-3-phenoxy-2-phenyl-5-azatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-4-one
SMILESO=C1[C@@H](Oc2ccccc2)[C@]2(c3ccccc3)c3ccccc3CCCN12
InChIInChI=1S/C24H21NO2/c26-23-22(27-20-14-5-2-6-15-20)24(19-12-3-1-4-13-19)21-16-8-7-10-18(21)11-9-17-25(23)24/h1-8,10,12-16,22H,9,11,17H2/t22-,24+/m1/s1
InChIKeyHLNMMLGLWJEZPE-VWNXMTODSA-N
MW355.44 g/mol
LogP4.17
Rot. Bonds3

About (2S,3S)-3-phenoxy-2-phenyl-5-azatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-4-one

(2S,3S)-3-phenoxy-2-phenyl-5-azatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-4-one (PubChem CID 69417133) has the molecular formula C24H21NO2 and a molecular weight of 355.44 g/mol. Its IUPAC name is (2S,3S)-3-phenoxy-2-phenyl-5-azatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-4-one.

Molecular Properties

Compound Name(2S,3S)-3-phenoxy-2-phenyl-5-azatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-4-one
PubChem CID69417133
Molecular FormulaC24H21NO2
Molecular Weight355.44 g/mol
Exact Mass355.16
IUPAC Name(2S,3S)-3-phenoxy-2-phenyl-5-azatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-4-one
SMILESO=C1[C@@H](Oc2ccccc2)[C@]2(c3ccccc3)c3ccccc3CCCN12
InChIInChI=1S/C24H21NO2/c26-23-22(27-20-14-5-2-6-15-20)24(19-12-3-1-4-13-19)21-16-8-7-10-18(21)11-9-17-25(23)24/h1-8,10,12-16,22H,9,11,17H2/t22-,24+/m1/s1
InChIKeyHLNMMLGLWJEZPE-VWNXMTODSA-N
XLogP4.17
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3,5-dimethoxyphenoxy)-2-phenyl-5-azatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-4-one
CID 69413495
9b-[4-[bis(2-chloroethyl)amino]phenyl]-1-phenoxy-4,5-dihydro-1H-azeto[2,1-a]isoquinolin-2-one
CID 12509593
1-(3,5-dimethoxyphenoxy)-9b-(3,4-dimethoxyphenyl)-4,5-dihydro-1H-azeto[2,1-a]isoquinolin-2-one
CID 69419016
(5S,6S)-6-phenoxy-5-phenyl-4-oxa-1-azabicyclo[3.2.0]heptan-7-one
CID 165351417
(13S,13aS)-13-nitro-13a-phenyl-5,6,8,13-tetrahydroisoquinolino[2,1-b]isoquinoline
CID 162398925
(2R,3S)-3-(4,6-dimethoxypyrimidin-2-yl)oxy-2-phenyl-8-[(2,4,6-trifluorophenyl)methyl]-5,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-4-one
CID 91588963
(1R)-1-(1-azabicyclo[2.2.2]octan-3-yl)-1-phenyl-3,4-dihydroisoquinoline-2-carboxylic acid
CID 71140907
tert-butyl (7S,8aS)-8,8-dimethyl-6-oxo-7-phenoxy-3,4,7,8a-tetrahydro-2H-pyrrolo[1,2-a]pyrimidine-1-carboxylate
CID 25228364
6-phenoxy-2,4-diphenyl-4-azaspiro[2.3]hexan-5-one
CID 14870164
(11bR)-1,2,5,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepin-3-one
CID 56956909
12-chloro-8-methyl-2-phenyl-3-pyrimidin-2-yloxy-5,8-diazatricyclo[7.4.0.02,5]trideca-1(9),10,12-triene-4,7-dione
CID 69418667
(6R,7R)-6,7-diphenyl-5-thia-1-azabicyclo[4.2.0]octan-8-one
CID 131844890

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-phenoxy-2-phenyl-5-azatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-4-one?
The IUPAC name of (2S,3S)-3-phenoxy-2-phenyl-5-azatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-4-one (CID 69417133) is (2S,3S)-3-phenoxy-2-phenyl-5-azatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-4-one.
What is the SMILES notation for (2S,3S)-3-phenoxy-2-phenyl-5-azatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-4-one?
The canonical SMILES for (2S,3S)-3-phenoxy-2-phenyl-5-azatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-4-one is O=C1[C@@H](Oc2ccccc2)[C@]2(c3ccccc3)c3ccccc3CCCN12.
What is the InChIKey of (2S,3S)-3-phenoxy-2-phenyl-5-azatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-4-one?
The InChIKey is HLNMMLGLWJEZPE-VWNXMTODSA-N. The full InChI is InChI=1S/C24H21NO2/c26-23-22(27-20-14-5-2-6-15-20)24(19-12-3-1-4-13-19)21-16-8-7-10-18(21)11-9-17-25(23)24/h1-8,10,12-16,22H,9,11,17H2/t22-,24+/m1/s1.
What are the key properties of (2S,3S)-3-phenoxy-2-phenyl-5-azatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-4-one?
(2S,3S)-3-phenoxy-2-phenyl-5-azatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-4-one has a molecular weight of 355.44 g/mol, XLogP of 4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-phenoxy-2-phenyl-5-azatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-4-one is sourced from PubChem (CID 69417133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).