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

C33H30F3NO — CID 102128404

IUPAC(2S,4S,4aS,9bR)-1,4a-dibenzyl-7-methyl-2-phenyl-4-(trifluoromethyl)-2,4,5,9b-tetrahydroindeno[1,2-d][1,3]oxazine
SMILESCc1ccc2c(c1)C[C@]1(Cc3ccccc3)[C@@H](C(F)(F)F)O[C@@H](c3ccccc3)N(Cc3ccccc3)[C@H]21
InChIInChI=1S/C33H30F3NO/c1-23-17-18-28-27(19-23)21-32(20-24-11-5-2-6-12-24)29(28)37(22-25-13-7-3-8-14-25)30(26-15-9-4-10-16-26)38-31(32)33(34,35)36/h2-19,29-31H,20-22H2,1H3/t29-,30+,31+,32+/m1/s1
InChIKeyMIHOUGYZOMGHOL-ZLESDFJESA-N
MW513.60 g/mol
LogP7.98
Rot. Bonds5

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

(2S,4S,4aS,9bR)-1,4a-dibenzyl-7-methyl-2-phenyl-4-(trifluoromethyl)-2,4,5,9b-tetrahydroindeno[1,2-d][1,3]oxazine (PubChem CID 102128404) has the molecular formula C33H30F3NO and a molecular weight of 513.60 g/mol. Its IUPAC name is (2S,4S,4aS,9bR)-1,4a-dibenzyl-7-methyl-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-methyl-2-phenyl-4-(trifluoromethyl)-2,4,5,9b-tetrahydroindeno[1,2-d][1,3]oxazine
PubChem CID102128404
Molecular FormulaC33H30F3NO
Molecular Weight513.60 g/mol
Exact Mass513.23
IUPAC Name(2S,4S,4aS,9bR)-1,4a-dibenzyl-7-methyl-2-phenyl-4-(trifluoromethyl)-2,4,5,9b-tetrahydroindeno[1,2-d][1,3]oxazine
SMILESCc1ccc2c(c1)C[C@]1(Cc3ccccc3)[C@@H](C(F)(F)F)O[C@@H](c3ccccc3)N(Cc3ccccc3)[C@H]21
InChIInChI=1S/C33H30F3NO/c1-23-17-18-28-27(19-23)21-32(20-24-11-5-2-6-12-24)29(28)37(22-25-13-7-3-8-14-25)30(26-15-9-4-10-16-26)38-31(32)33(34,35)36/h2-19,29-31H,20-22H2,1H3/t29-,30+,31+,32+/m1/s1
InChIKeyMIHOUGYZOMGHOL-ZLESDFJESA-N
XLogP7.98
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.60
LogP ≤ 57.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (2S,4S,4aS,9bR)-1,4a-dibenzyl-7-methyl-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
(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-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
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-methyl-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-methyl-2-phenyl-4-(trifluoromethyl)-2,4,5,9b-tetrahydroindeno[1,2-d][1,3]oxazine (CID 102128404) is (2S,4S,4aS,9bR)-1,4a-dibenzyl-7-methyl-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-methyl-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-methyl-2-phenyl-4-(trifluoromethyl)-2,4,5,9b-tetrahydroindeno[1,2-d][1,3]oxazine is Cc1ccc2c(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-methyl-2-phenyl-4-(trifluoromethyl)-2,4,5,9b-tetrahydroindeno[1,2-d][1,3]oxazine?
The InChIKey is MIHOUGYZOMGHOL-ZLESDFJESA-N. The full InChI is InChI=1S/C33H30F3NO/c1-23-17-18-28-27(19-23)21-32(20-24-11-5-2-6-12-24)29(28)37(22-25-13-7-3-8-14-25)30(26-15-9-4-10-16-26)38-31(32)33(34,35)36/h2-19,29-31H,20-22H2,1H3/t29-,30+,31+,32+/m1/s1.
What are the key properties of (2S,4S,4aS,9bR)-1,4a-dibenzyl-7-methyl-2-phenyl-4-(trifluoromethyl)-2,4,5,9b-tetrahydroindeno[1,2-d][1,3]oxazine?
(2S,4S,4aS,9bR)-1,4a-dibenzyl-7-methyl-2-phenyl-4-(trifluoromethyl)-2,4,5,9b-tetrahydroindeno[1,2-d][1,3]oxazine has a molecular weight of 513.60 g/mol, XLogP of 7.98, 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-methyl-2-phenyl-4-(trifluoromethyl)-2,4,5,9b-tetrahydroindeno[1,2-d][1,3]oxazine is sourced from PubChem (CID 102128404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).