(4S,4aS,9bR)-1,4a-dibenzyl-2,2-dimethyl-4-(trifluoromethyl)-5,9b-dihydro-4H-indeno[1,2-d][1,3]oxazine

C28H28F3NO — CID 139122956

IUPAC(4S,4aS,9bR)-1,4a-dibenzyl-2,2-dimethyl-4-(trifluoromethyl)-5,9b-dihydro-4H-indeno[1,2-d][1,3]oxazine
SMILESCC1(C)O[C@H](C(F)(F)F)[C@@]2(Cc3ccccc3)Cc3ccccc3[C@H]2N1Cc1ccccc1
InChIInChI=1S/C28H28F3NO/c1-26(2)32(19-21-13-7-4-8-14-21)24-23-16-10-9-15-22(23)18-27(24,25(33-26)28(29,30)31)17-20-11-5-3-6-12-20/h3-16,24-25H,17-19H2,1-2H3/t24-,25+,27+/m1/s1
InChIKeyJAGSMMDKGFELCA-OBDYRVMHSA-N
MW451.53 g/mol
LogP6.71
Rot. Bonds4

About (4S,4aS,9bR)-1,4a-dibenzyl-2,2-dimethyl-4-(trifluoromethyl)-5,9b-dihydro-4H-indeno[1,2-d][1,3]oxazine

(4S,4aS,9bR)-1,4a-dibenzyl-2,2-dimethyl-4-(trifluoromethyl)-5,9b-dihydro-4H-indeno[1,2-d][1,3]oxazine (PubChem CID 139122956) has the molecular formula C28H28F3NO and a molecular weight of 451.53 g/mol. Its IUPAC name is (4S,4aS,9bR)-1,4a-dibenzyl-2,2-dimethyl-4-(trifluoromethyl)-5,9b-dihydro-4H-indeno[1,2-d][1,3]oxazine.

Molecular Properties

Compound Name(4S,4aS,9bR)-1,4a-dibenzyl-2,2-dimethyl-4-(trifluoromethyl)-5,9b-dihydro-4H-indeno[1,2-d][1,3]oxazine
PubChem CID139122956
Molecular FormulaC28H28F3NO
Molecular Weight451.53 g/mol
Exact Mass451.21
IUPAC Name(4S,4aS,9bR)-1,4a-dibenzyl-2,2-dimethyl-4-(trifluoromethyl)-5,9b-dihydro-4H-indeno[1,2-d][1,3]oxazine
SMILESCC1(C)O[C@H](C(F)(F)F)[C@@]2(Cc3ccccc3)Cc3ccccc3[C@H]2N1Cc1ccccc1
InChIInChI=1S/C28H28F3NO/c1-26(2)32(19-21-13-7-4-8-14-21)24-23-16-10-9-15-22(23)18-27(24,25(33-26)28(29,30)31)17-20-11-5-3-6-12-20/h3-16,24-25H,17-19H2,1-2H3/t24-,25+,27+/m1/s1
InChIKeyJAGSMMDKGFELCA-OBDYRVMHSA-N
XLogP6.71
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.53
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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
1-[2-(oxan-2-yl)-2,3-dihydro-1H-inden-1-yl]piperidine
CID 91156879
(2R,4aS,9bS)-1-benzyl-2-phenyl-4,4a,5,9b-tetrahydro-2H-indeno[1,2-d][1,3]oxazine
CID 12124226
(4R,4aS,9R,9aR)-1-benzyl-9-phenyl-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-4-ol
CID 21829568
[(4R,4aS,9R,9aR)-1-benzyl-9-phenyl-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-4-yl] acetate
CID 21829574
(4aS,9bS)-1-benzyl-4,4a,5,9b-tetrahydroindeno[1,2-d][1,3]oxazine-2-thione
CID 21858787
1-(9H-fluoren-9-yl)-4-(2-methylpropoxy)piperidine
CID 55864925
[(4S,4aR,9aS)-1-benzyl-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-4-yl] acetate
CID 101849626
[(4R,4aS,9aR)-1-benzyl-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-4-yl] acetate
CID 102461667

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,9bR)-1,4a-dibenzyl-2,2-dimethyl-4-(trifluoromethyl)-5,9b-dihydro-4H-indeno[1,2-d][1,3]oxazine?
The IUPAC name of (4S,4aS,9bR)-1,4a-dibenzyl-2,2-dimethyl-4-(trifluoromethyl)-5,9b-dihydro-4H-indeno[1,2-d][1,3]oxazine (CID 139122956) is (4S,4aS,9bR)-1,4a-dibenzyl-2,2-dimethyl-4-(trifluoromethyl)-5,9b-dihydro-4H-indeno[1,2-d][1,3]oxazine.
What is the SMILES notation for (4S,4aS,9bR)-1,4a-dibenzyl-2,2-dimethyl-4-(trifluoromethyl)-5,9b-dihydro-4H-indeno[1,2-d][1,3]oxazine?
The canonical SMILES for (4S,4aS,9bR)-1,4a-dibenzyl-2,2-dimethyl-4-(trifluoromethyl)-5,9b-dihydro-4H-indeno[1,2-d][1,3]oxazine is CC1(C)O[C@H](C(F)(F)F)[C@@]2(Cc3ccccc3)Cc3ccccc3[C@H]2N1Cc1ccccc1.
What is the InChIKey of (4S,4aS,9bR)-1,4a-dibenzyl-2,2-dimethyl-4-(trifluoromethyl)-5,9b-dihydro-4H-indeno[1,2-d][1,3]oxazine?
The InChIKey is JAGSMMDKGFELCA-OBDYRVMHSA-N. The full InChI is InChI=1S/C28H28F3NO/c1-26(2)32(19-21-13-7-4-8-14-21)24-23-16-10-9-15-22(23)18-27(24,25(33-26)28(29,30)31)17-20-11-5-3-6-12-20/h3-16,24-25H,17-19H2,1-2H3/t24-,25+,27+/m1/s1.
What are the key properties of (4S,4aS,9bR)-1,4a-dibenzyl-2,2-dimethyl-4-(trifluoromethyl)-5,9b-dihydro-4H-indeno[1,2-d][1,3]oxazine?
(4S,4aS,9bR)-1,4a-dibenzyl-2,2-dimethyl-4-(trifluoromethyl)-5,9b-dihydro-4H-indeno[1,2-d][1,3]oxazine has a molecular weight of 451.53 g/mol, XLogP of 6.71, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,9bR)-1,4a-dibenzyl-2,2-dimethyl-4-(trifluoromethyl)-5,9b-dihydro-4H-indeno[1,2-d][1,3]oxazine is sourced from PubChem (CID 139122956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).