benzyl (1R,8R)-6-phenyl-9-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene-9-carboxylate

C25H23NO2 — CID 122576800

IUPACbenzyl (1R,8R)-6-phenyl-9-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene-9-carboxylate
SMILESO=C(OCc1ccccc1)N1CC[C@@H]2C[C@@H]1c1c(-c3ccccc3)cccc12
InChIInChI=1S/C25H23NO2/c27-25(28-17-18-8-3-1-4-9-18)26-15-14-20-16-23(26)24-21(12-7-13-22(20)24)19-10-5-2-6-11-19/h1-13,20,23H,14-17H2/t20-,23-/m1/s1
InChIKeyXRJSDAJGGYANLL-NFBKMPQASA-N
MW369.46 g/mol
LogP5.92
Rot. Bonds3

About benzyl (1R,8R)-6-phenyl-9-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene-9-carboxylate

benzyl (1R,8R)-6-phenyl-9-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene-9-carboxylate (PubChem CID 122576800) has the molecular formula C25H23NO2 and a molecular weight of 369.46 g/mol. Its IUPAC name is benzyl (1R,8R)-6-phenyl-9-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene-9-carboxylate.

Molecular Properties

Compound Namebenzyl (1R,8R)-6-phenyl-9-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene-9-carboxylate
PubChem CID122576800
Molecular FormulaC25H23NO2
Molecular Weight369.46 g/mol
Exact Mass369.17
IUPAC Namebenzyl (1R,8R)-6-phenyl-9-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene-9-carboxylate
SMILESO=C(OCc1ccccc1)N1CC[C@@H]2C[C@@H]1c1c(-c3ccccc3)cccc12
InChIInChI=1S/C25H23NO2/c27-25(28-17-18-8-3-1-4-9-18)26-15-14-20-16-23(26)24-21(12-7-13-22(20)24)19-10-5-2-6-11-19/h1-13,20,23H,14-17H2/t20-,23-/m1/s1
InChIKeyXRJSDAJGGYANLL-NFBKMPQASA-N
XLogP5.92
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.46
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze benzyl (1R,8R)-6-phenyl-9-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene-9-carboxylate with MolForge

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Related Compounds

benzyl 9-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene-9-carboxylate
CID 129067856
benzyl (8R)-4-(3-fluorophenyl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate
CID 122577983
benzyl (1S,8R)-5-chloro-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate
CID 175961281
benzyl (1R,8R)-5-(1,3-benzodioxol-5-yl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate
CID 122576798
benzyl (1R,8R)-5-morpholin-4-yl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate
CID 122576796
benzyl (1R,8S)-5-(4-cyclobutylpiperazin-1-yl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate
CID 177370934
benzyl (1R)-5-(4-cyclohexylpiperazin-1-yl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate
CID 129067811
benzyl (2S,4R)-4-fluoro-2-phenylpiperidine-1-carboxylate
CID 140925152
(2S,4R)-2-(2-fluorophenyl)-1-phenylmethoxycarbonylpiperidine-4-carboxylic acid
CID 165141948
benzyl 2-(2-aminophenyl)pyrrolidine-1-carboxylate
CID 175376417
benzyl (1R,5S)-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 129389012
benzyl (1R,5R,7R)-7-benzoyl-9-oxo-2-azabicyclo[3.3.1]nonane-2-carboxylate
CID 134834541

Frequently Asked Questions

What is the IUPAC name of benzyl (1R,8R)-6-phenyl-9-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene-9-carboxylate?
The IUPAC name of benzyl (1R,8R)-6-phenyl-9-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene-9-carboxylate (CID 122576800) is benzyl (1R,8R)-6-phenyl-9-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene-9-carboxylate.
What is the SMILES notation for benzyl (1R,8R)-6-phenyl-9-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene-9-carboxylate?
The canonical SMILES for benzyl (1R,8R)-6-phenyl-9-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene-9-carboxylate is O=C(OCc1ccccc1)N1CC[C@@H]2C[C@@H]1c1c(-c3ccccc3)cccc12.
What is the InChIKey of benzyl (1R,8R)-6-phenyl-9-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene-9-carboxylate?
The InChIKey is XRJSDAJGGYANLL-NFBKMPQASA-N. The full InChI is InChI=1S/C25H23NO2/c27-25(28-17-18-8-3-1-4-9-18)26-15-14-20-16-23(26)24-21(12-7-13-22(20)24)19-10-5-2-6-11-19/h1-13,20,23H,14-17H2/t20-,23-/m1/s1.
What are the key properties of benzyl (1R,8R)-6-phenyl-9-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene-9-carboxylate?
benzyl (1R,8R)-6-phenyl-9-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene-9-carboxylate has a molecular weight of 369.46 g/mol, XLogP of 5.92, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1R,8R)-6-phenyl-9-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene-9-carboxylate is sourced from PubChem (CID 122576800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).