(1S,9R)-12-phenyl-12-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene

C17H17N — CID 46904866

IUPAC(1S,9R)-12-phenyl-12-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
SMILESc1ccc(N2[C@@H]3CC[C@H]2c2ccccc2C3)cc1
InChIInChI=1S/C17H17N/c1-2-7-14(8-3-1)18-15-10-11-17(18)16-9-5-4-6-13(16)12-15/h1-9,15,17H,10-12H2/t15-,17+/m1/s1
InChIKeyGNAVWKWFFDQUST-WBVHZDCISA-N
MW235.33 g/mol
LogP3.95
Rot. Bonds1

About (1S,9R)-12-phenyl-12-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene

(1S,9R)-12-phenyl-12-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene (PubChem CID 46904866) has the molecular formula C17H17N and a molecular weight of 235.33 g/mol. Its IUPAC name is (1S,9R)-12-phenyl-12-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene.

Molecular Properties

Compound Name(1S,9R)-12-phenyl-12-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
PubChem CID46904866
Molecular FormulaC17H17N
Molecular Weight235.33 g/mol
Exact Mass235.14
IUPAC Name(1S,9R)-12-phenyl-12-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
SMILESc1ccc(N2[C@@H]3CC[C@H]2c2ccccc2C3)cc1
InChIInChI=1S/C17H17N/c1-2-7-14(8-3-1)18-15-10-11-17(18)16-9-5-4-6-13(16)12-15/h1-9,15,17H,10-12H2/t15-,17+/m1/s1
InChIKeyGNAVWKWFFDQUST-WBVHZDCISA-N
XLogP3.95
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 72942537
12-(4-methoxyphenyl)-4,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene
CID 168862821
8-phenyl-8-azabicyclo[3.2.1]octan-3-amine
CID 62739086
(2S,5R)-2-[(1S)-2,3-dihydro-1H-inden-1-yl]-1,5-diphenylpyrrolidine
CID 102174726
benzyl (1S)-11-oxo-13-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate
CID 70835288
17-hydroxy-17-azatetracyclo[7.7.1.02,7.011,16]heptadeca-2,4,6,11,13,15-hexaene
CID 15580929
3-methyl-8-phenyl-3,8-diazabicyclo[3.2.1]octane
CID 170205699
(5R,10aR)-5-[(5R,10aR)-3-oxo-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-5-yl]-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one
CID 155328439
8-(1,2,3,4-tetrahydronaphthalen-1-yl)-8-azabicyclo[3.2.1]octan-3-one
CID 62739442
(1R,3R,4R)-2,3-diphenyl-2-azabicyclo[2.2.2]octan-5-one
CID 15352461
(1R,9S,10R,14S)-12-phenyl-12-azatetracyclo[7.5.0.02,7.010,14]tetradeca-2,4,6-triene-11,13-dione
CID 164667723
2-[(3S,6S,11bR)-6-(1,3-dioxoisoindol-2-yl)-5-oxo-1,2,3,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepin-3-yl]-2-oxoacetic acid
CID 155180312

Frequently Asked Questions

What is the IUPAC name of (1S,9R)-12-phenyl-12-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
The IUPAC name of (1S,9R)-12-phenyl-12-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene (CID 46904866) is (1S,9R)-12-phenyl-12-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene.
What is the SMILES notation for (1S,9R)-12-phenyl-12-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
The canonical SMILES for (1S,9R)-12-phenyl-12-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene is c1ccc(N2[C@@H]3CC[C@H]2c2ccccc2C3)cc1.
What is the InChIKey of (1S,9R)-12-phenyl-12-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
The InChIKey is GNAVWKWFFDQUST-WBVHZDCISA-N. The full InChI is InChI=1S/C17H17N/c1-2-7-14(8-3-1)18-15-10-11-17(18)16-9-5-4-6-13(16)12-15/h1-9,15,17H,10-12H2/t15-,17+/m1/s1.
What are the key properties of (1S,9R)-12-phenyl-12-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
(1S,9R)-12-phenyl-12-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene has a molecular weight of 235.33 g/mol, XLogP of 3.95, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R)-12-phenyl-12-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene is sourced from PubChem (CID 46904866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).