(2S,4S,4aS,9bR)-1,4a-dibenzyl-2-phenyl-4-(trifluoromethyl)-2,4,5,9b-tetrahydroindeno[1,2-d][1,3]oxazine

C32H28F3NO — CID 102128399

IUPAC(2S,4S,4aS,9bR)-1,4a-dibenzyl-2-phenyl-4-(trifluoromethyl)-2,4,5,9b-tetrahydroindeno[1,2-d][1,3]oxazine
SMILESFC(F)(F)[C@H]1O[C@@H](c2ccccc2)N(Cc2ccccc2)[C@@H]2c3ccccc3C[C@]12Cc1ccccc1
InChIInChI=1S/C32H28F3NO/c33-32(34,35)30-31(20-23-12-4-1-5-13-23)21-26-18-10-11-19-27(26)28(31)36(22-24-14-6-2-7-15-24)29(37-30)25-16-8-3-9-17-25/h1-19,28-30H,20-22H2/t28-,29+,30+,31+/m1/s1
InChIKeyMWTDURJEFJHMBX-BHSUFKTOSA-N
MW499.58 g/mol
LogP7.68
Rot. Bonds5

About (2S,4S,4aS,9bR)-1,4a-dibenzyl-2-phenyl-4-(trifluoromethyl)-2,4,5,9b-tetrahydroindeno[1,2-d][1,3]oxazine

(2S,4S,4aS,9bR)-1,4a-dibenzyl-2-phenyl-4-(trifluoromethyl)-2,4,5,9b-tetrahydroindeno[1,2-d][1,3]oxazine (PubChem CID 102128399) has the molecular formula C32H28F3NO and a molecular weight of 499.58 g/mol. Its IUPAC name is (2S,4S,4aS,9bR)-1,4a-dibenzyl-2-phenyl-4-(trifluoromethyl)-2,4,5,9b-tetrahydroindeno[1,2-d][1,3]oxazine.

Molecular Properties

Compound Name(2S,4S,4aS,9bR)-1,4a-dibenzyl-2-phenyl-4-(trifluoromethyl)-2,4,5,9b-tetrahydroindeno[1,2-d][1,3]oxazine
PubChem CID102128399
Molecular FormulaC32H28F3NO
Molecular Weight499.58 g/mol
Exact Mass499.21
IUPAC Name(2S,4S,4aS,9bR)-1,4a-dibenzyl-2-phenyl-4-(trifluoromethyl)-2,4,5,9b-tetrahydroindeno[1,2-d][1,3]oxazine
SMILESFC(F)(F)[C@H]1O[C@@H](c2ccccc2)N(Cc2ccccc2)[C@@H]2c3ccccc3C[C@]12Cc1ccccc1
InChIInChI=1S/C32H28F3NO/c33-32(34,35)30-31(20-23-12-4-1-5-13-23)21-26-18-10-11-19-27(26)28(31)36(22-24-14-6-2-7-15-24)29(37-30)25-16-8-3-9-17-25/h1-19,28-30H,20-22H2/t28-,29+,30+,31+/m1/s1
InChIKeyMWTDURJEFJHMBX-BHSUFKTOSA-N
XLogP7.68
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.58
LogP ≤ 57.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (2S,4S,4aS,9bR)-1,4a-dibenzyl-2-phenyl-4-(trifluoromethyl)-2,4,5,9b-tetrahydroindeno[1,2-d][1,3]oxazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4S,4aS,9bR)-1,4a-dibenzyl-2-phenyl-4-(trifluoromethyl)-2,4,5,9b-tetrahydroindeno[1,2-d][1,3]oxazine?
The IUPAC name of (2S,4S,4aS,9bR)-1,4a-dibenzyl-2-phenyl-4-(trifluoromethyl)-2,4,5,9b-tetrahydroindeno[1,2-d][1,3]oxazine (CID 102128399) is (2S,4S,4aS,9bR)-1,4a-dibenzyl-2-phenyl-4-(trifluoromethyl)-2,4,5,9b-tetrahydroindeno[1,2-d][1,3]oxazine.
What is the SMILES notation for (2S,4S,4aS,9bR)-1,4a-dibenzyl-2-phenyl-4-(trifluoromethyl)-2,4,5,9b-tetrahydroindeno[1,2-d][1,3]oxazine?
The canonical SMILES for (2S,4S,4aS,9bR)-1,4a-dibenzyl-2-phenyl-4-(trifluoromethyl)-2,4,5,9b-tetrahydroindeno[1,2-d][1,3]oxazine is FC(F)(F)[C@H]1O[C@@H](c2ccccc2)N(Cc2ccccc2)[C@@H]2c3ccccc3C[C@]12Cc1ccccc1.
What is the InChIKey of (2S,4S,4aS,9bR)-1,4a-dibenzyl-2-phenyl-4-(trifluoromethyl)-2,4,5,9b-tetrahydroindeno[1,2-d][1,3]oxazine?
The InChIKey is MWTDURJEFJHMBX-BHSUFKTOSA-N. The full InChI is InChI=1S/C32H28F3NO/c33-32(34,35)30-31(20-23-12-4-1-5-13-23)21-26-18-10-11-19-27(26)28(31)36(22-24-14-6-2-7-15-24)29(37-30)25-16-8-3-9-17-25/h1-19,28-30H,20-22H2/t28-,29+,30+,31+/m1/s1.
What are the key properties of (2S,4S,4aS,9bR)-1,4a-dibenzyl-2-phenyl-4-(trifluoromethyl)-2,4,5,9b-tetrahydroindeno[1,2-d][1,3]oxazine?
(2S,4S,4aS,9bR)-1,4a-dibenzyl-2-phenyl-4-(trifluoromethyl)-2,4,5,9b-tetrahydroindeno[1,2-d][1,3]oxazine has a molecular weight of 499.58 g/mol, XLogP of 7.68, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,4aS,9bR)-1,4a-dibenzyl-2-phenyl-4-(trifluoromethyl)-2,4,5,9b-tetrahydroindeno[1,2-d][1,3]oxazine is sourced from PubChem (CID 102128399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).