(2S,4S,4aS,9bR)-1,4a-dibenzyl-7-fluoro-2-phenyl-4-(trifluoromethyl)-2,4,5,9b-tetrahydroindeno[1,2-d][1,3]oxazine

C32H27F4NO — CID 102128405

IUPAC(2S,4S,4aS,9bR)-1,4a-dibenzyl-7-fluoro-2-phenyl-4-(trifluoromethyl)-2,4,5,9b-tetrahydroindeno[1,2-d][1,3]oxazine
SMILESFc1ccc2c(c1)C[C@]1(Cc3ccccc3)[C@@H](C(F)(F)F)O[C@@H](c3ccccc3)N(Cc3ccccc3)[C@H]21
InChIInChI=1S/C32H27F4NO/c33-26-16-17-27-25(18-26)20-31(19-22-10-4-1-5-11-22)28(27)37(21-23-12-6-2-7-13-23)29(24-14-8-3-9-15-24)38-30(31)32(34,35)36/h1-18,28-30H,19-21H2/t28-,29+,30+,31+/m1/s1
InChIKeyDPZDYTDEXLNERD-BHSUFKTOSA-N
MW517.57 g/mol
LogP7.81
Rot. Bonds5

About (2S,4S,4aS,9bR)-1,4a-dibenzyl-7-fluoro-2-phenyl-4-(trifluoromethyl)-2,4,5,9b-tetrahydroindeno[1,2-d][1,3]oxazine

(2S,4S,4aS,9bR)-1,4a-dibenzyl-7-fluoro-2-phenyl-4-(trifluoromethyl)-2,4,5,9b-tetrahydroindeno[1,2-d][1,3]oxazine (PubChem CID 102128405) has the molecular formula C32H27F4NO and a molecular weight of 517.57 g/mol. Its IUPAC name is (2S,4S,4aS,9bR)-1,4a-dibenzyl-7-fluoro-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-7-fluoro-2-phenyl-4-(trifluoromethyl)-2,4,5,9b-tetrahydroindeno[1,2-d][1,3]oxazine
PubChem CID102128405
Molecular FormulaC32H27F4NO
Molecular Weight517.57 g/mol
Exact Mass517.20
IUPAC Name(2S,4S,4aS,9bR)-1,4a-dibenzyl-7-fluoro-2-phenyl-4-(trifluoromethyl)-2,4,5,9b-tetrahydroindeno[1,2-d][1,3]oxazine
SMILESFc1ccc2c(c1)C[C@]1(Cc3ccccc3)[C@@H](C(F)(F)F)O[C@@H](c3ccccc3)N(Cc3ccccc3)[C@H]21
InChIInChI=1S/C32H27F4NO/c33-26-16-17-27-25(18-26)20-31(19-22-10-4-1-5-11-22)28(27)37(21-23-12-6-2-7-13-23)29(24-14-8-3-9-15-24)38-30(31)32(34,35)36/h1-18,28-30H,19-21H2/t28-,29+,30+,31+/m1/s1
InChIKeyDPZDYTDEXLNERD-BHSUFKTOSA-N
XLogP7.81
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.57
LogP ≤ 57.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (2S,4S,4aS,9bR)-1,4a-dibenzyl-7-fluoro-2-phenyl-4-(trifluoromethyl)-2,4,5,9b-tetrahydroindeno[1,2-d][1,3]oxazine 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
(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
(4S,4aS,9bR)-1,4a-dibenzyl-2,2-dimethyl-4-(trifluoromethyl)-5,9b-dihydro-4H-indeno[1,2-d][1,3]oxazine
CID 139122956
1'-Benzyl-1,3-dihydro-6-fluoro-3-p-fluorophenylspiro[isobenzofuran-1,4'-piperidine]
CID 21536114
(4aR,9bR)-4a-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-9b-phenyl-2,3,4,5-tetrahydro-1H-indeno[1,2-b]pyridine
CID 10983978
(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
(2R,4aS,9bS)-1-benzyl-2-phenyl-4,4a,5,9b-tetrahydro-2H-indeno[1,2-d][1,3]oxazine
CID 12124226
1-(9H-fluoren-9-yl)-4-phenylmethoxypiperidine
CID 55470951

Frequently Asked Questions

What is the IUPAC name of (2S,4S,4aS,9bR)-1,4a-dibenzyl-7-fluoro-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-7-fluoro-2-phenyl-4-(trifluoromethyl)-2,4,5,9b-tetrahydroindeno[1,2-d][1,3]oxazine (CID 102128405) is (2S,4S,4aS,9bR)-1,4a-dibenzyl-7-fluoro-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-7-fluoro-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-7-fluoro-2-phenyl-4-(trifluoromethyl)-2,4,5,9b-tetrahydroindeno[1,2-d][1,3]oxazine is Fc1ccc2c(c1)C[C@]1(Cc3ccccc3)[C@@H](C(F)(F)F)O[C@@H](c3ccccc3)N(Cc3ccccc3)[C@H]21.
What is the InChIKey of (2S,4S,4aS,9bR)-1,4a-dibenzyl-7-fluoro-2-phenyl-4-(trifluoromethyl)-2,4,5,9b-tetrahydroindeno[1,2-d][1,3]oxazine?
The InChIKey is DPZDYTDEXLNERD-BHSUFKTOSA-N. The full InChI is InChI=1S/C32H27F4NO/c33-26-16-17-27-25(18-26)20-31(19-22-10-4-1-5-11-22)28(27)37(21-23-12-6-2-7-13-23)29(24-14-8-3-9-15-24)38-30(31)32(34,35)36/h1-18,28-30H,19-21H2/t28-,29+,30+,31+/m1/s1.
What are the key properties of (2S,4S,4aS,9bR)-1,4a-dibenzyl-7-fluoro-2-phenyl-4-(trifluoromethyl)-2,4,5,9b-tetrahydroindeno[1,2-d][1,3]oxazine?
(2S,4S,4aS,9bR)-1,4a-dibenzyl-7-fluoro-2-phenyl-4-(trifluoromethyl)-2,4,5,9b-tetrahydroindeno[1,2-d][1,3]oxazine has a molecular weight of 517.57 g/mol, XLogP of 7.81, 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-7-fluoro-2-phenyl-4-(trifluoromethyl)-2,4,5,9b-tetrahydroindeno[1,2-d][1,3]oxazine is sourced from PubChem (CID 102128405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).