(11R,13S,15S,16S)-12,16-dibenzyl-13-phenyl-15-(trifluoromethyl)-14-oxa-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9-pentaene

C36H30F3NO — CID 139122955

IUPAC(11R,13S,15S,16S)-12,16-dibenzyl-13-phenyl-15-(trifluoromethyl)-14-oxa-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9-pentaene
SMILESFC(F)(F)[C@H]1O[C@@H](c2ccccc2)N(Cc2ccccc2)[C@@H]2c3cc4ccccc4cc3C[C@]12Cc1ccccc1
InChIInChI=1S/C36H30F3NO/c37-36(38,39)34-35(22-25-12-4-1-5-13-25)23-30-20-28-18-10-11-19-29(28)21-31(30)32(35)40(24-26-14-6-2-7-15-26)33(41-34)27-16-8-3-9-17-27/h1-21,32-34H,22-24H2/t32-,33+,34+,35+/m1/s1
InChIKeyFJVWOLCSOPDKJK-KWRMZWAXSA-N
MW549.64 g/mol
LogP8.83
Rot. Bonds5

About (11R,13S,15S,16S)-12,16-dibenzyl-13-phenyl-15-(trifluoromethyl)-14-oxa-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9-pentaene

(11R,13S,15S,16S)-12,16-dibenzyl-13-phenyl-15-(trifluoromethyl)-14-oxa-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9-pentaene (PubChem CID 139122955) has the molecular formula C36H30F3NO and a molecular weight of 549.64 g/mol. Its IUPAC name is (11R,13S,15S,16S)-12,16-dibenzyl-13-phenyl-15-(trifluoromethyl)-14-oxa-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9-pentaene.

Molecular Properties

Compound Name(11R,13S,15S,16S)-12,16-dibenzyl-13-phenyl-15-(trifluoromethyl)-14-oxa-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9-pentaene
PubChem CID139122955
Molecular FormulaC36H30F3NO
Molecular Weight549.64 g/mol
Exact Mass549.23
IUPAC Name(11R,13S,15S,16S)-12,16-dibenzyl-13-phenyl-15-(trifluoromethyl)-14-oxa-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9-pentaene
SMILESFC(F)(F)[C@H]1O[C@@H](c2ccccc2)N(Cc2ccccc2)[C@@H]2c3cc4ccccc4cc3C[C@]12Cc1ccccc1
InChIInChI=1S/C36H30F3NO/c37-36(38,39)34-35(22-25-12-4-1-5-13-25)23-30-20-28-18-10-11-19-29(28)21-31(30)32(35)40(24-26-14-6-2-7-15-26)33(41-34)27-16-8-3-9-17-27/h1-21,32-34H,22-24H2/t32-,33+,34+,35+/m1/s1
InChIKeyFJVWOLCSOPDKJK-KWRMZWAXSA-N
XLogP8.83
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.64
LogP ≤ 58.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (11R,13S,15S,16S)-12,16-dibenzyl-13-phenyl-15-(trifluoromethyl)-14-oxa-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9-pentaene with MolForge

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Related Compounds

(2S,4S,4aS,9bR)-1,4a-dibenzyl-2-phenyl-4-(trifluoromethyl)-2,4,5,9b-tetrahydroindeno[1,2-d][1,3]oxazine
CID 102128399
(2S,4S,4aS,9bR)-1,4a-dibenzyl-7-methyl-2-phenyl-4-(trifluoromethyl)-2,4,5,9b-tetrahydroindeno[1,2-d][1,3]oxazine
CID 102128404
(2S,4S,4aS,9bR)-1,4a-dibenzyl-7-fluoro-2-phenyl-4-(trifluoromethyl)-2,4,5,9b-tetrahydroindeno[1,2-d][1,3]oxazine
CID 102128405
(2R,4aS,9bS)-1-benzyl-2-phenyl-4,4a,5,9b-tetrahydro-2H-indeno[1,2-d][1,3]oxazine
CID 12124226

Frequently Asked Questions

What is the IUPAC name of (11R,13S,15S,16S)-12,16-dibenzyl-13-phenyl-15-(trifluoromethyl)-14-oxa-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9-pentaene?
The IUPAC name of (11R,13S,15S,16S)-12,16-dibenzyl-13-phenyl-15-(trifluoromethyl)-14-oxa-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9-pentaene (CID 139122955) is (11R,13S,15S,16S)-12,16-dibenzyl-13-phenyl-15-(trifluoromethyl)-14-oxa-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9-pentaene.
What is the SMILES notation for (11R,13S,15S,16S)-12,16-dibenzyl-13-phenyl-15-(trifluoromethyl)-14-oxa-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9-pentaene?
The canonical SMILES for (11R,13S,15S,16S)-12,16-dibenzyl-13-phenyl-15-(trifluoromethyl)-14-oxa-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9-pentaene is FC(F)(F)[C@H]1O[C@@H](c2ccccc2)N(Cc2ccccc2)[C@@H]2c3cc4ccccc4cc3C[C@]12Cc1ccccc1.
What is the InChIKey of (11R,13S,15S,16S)-12,16-dibenzyl-13-phenyl-15-(trifluoromethyl)-14-oxa-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9-pentaene?
The InChIKey is FJVWOLCSOPDKJK-KWRMZWAXSA-N. The full InChI is InChI=1S/C36H30F3NO/c37-36(38,39)34-35(22-25-12-4-1-5-13-25)23-30-20-28-18-10-11-19-29(28)21-31(30)32(35)40(24-26-14-6-2-7-15-26)33(41-34)27-16-8-3-9-17-27/h1-21,32-34H,22-24H2/t32-,33+,34+,35+/m1/s1.
What are the key properties of (11R,13S,15S,16S)-12,16-dibenzyl-13-phenyl-15-(trifluoromethyl)-14-oxa-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9-pentaene?
(11R,13S,15S,16S)-12,16-dibenzyl-13-phenyl-15-(trifluoromethyl)-14-oxa-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9-pentaene has a molecular weight of 549.64 g/mol, XLogP of 8.83, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (11R,13S,15S,16S)-12,16-dibenzyl-13-phenyl-15-(trifluoromethyl)-14-oxa-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9-pentaene is sourced from PubChem (CID 139122955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).