(2S,4aS,7R,8aR)-2-(2-bromophenyl)-4,4,7-trimethyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazine

C17H24BrNO — CID 12015486

IUPAC(2S,4aS,7R,8aR)-2-(2-bromophenyl)-4,4,7-trimethyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazine
SMILESC[C@@H]1CC[C@@H]2[C@@H](C1)O[C@@H](c1ccccc1Br)NC2(C)C
InChIInChI=1S/C17H24BrNO/c1-11-8-9-13-15(10-11)20-16(19-17(13,2)3)12-6-4-5-7-14(12)18/h4-7,11,13,15-16,19H,8-10H2,1-3H3/t11-,13-,15-,16+/m1/s1
InChIKeyXYPGFDKTXQHWGP-CUBALJKWSA-N
MW338.29 g/mol
LogP4.65
Rot. Bonds1

About (2S,4aS,7R,8aR)-2-(2-bromophenyl)-4,4,7-trimethyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazine

(2S,4aS,7R,8aR)-2-(2-bromophenyl)-4,4,7-trimethyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazine (PubChem CID 12015486) has the molecular formula C17H24BrNO and a molecular weight of 338.29 g/mol. Its IUPAC name is (2S,4aS,7R,8aR)-2-(2-bromophenyl)-4,4,7-trimethyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazine.

Molecular Properties

Compound Name(2S,4aS,7R,8aR)-2-(2-bromophenyl)-4,4,7-trimethyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazine
PubChem CID12015486
Molecular FormulaC17H24BrNO
Molecular Weight338.29 g/mol
Exact Mass337.10
IUPAC Name(2S,4aS,7R,8aR)-2-(2-bromophenyl)-4,4,7-trimethyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazine
SMILESC[C@@H]1CC[C@@H]2[C@@H](C1)O[C@@H](c1ccccc1Br)NC2(C)C
InChIInChI=1S/C17H24BrNO/c1-11-8-9-13-15(10-11)20-16(19-17(13,2)3)12-6-4-5-7-14(12)18/h4-7,11,13,15-16,19H,8-10H2,1-3H3/t11-,13-,15-,16+/m1/s1
InChIKeyXYPGFDKTXQHWGP-CUBALJKWSA-N
XLogP4.65
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.29
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (2S,4aS,7R,8aR)-2-(2-bromophenyl)-4,4,7-trimethyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazine with MolForge

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Related Compounds

(1S,3R)-5-bromo-1-methyl-3-(phenylmethoxymethyl)-1,2,3,4-tetrahydroisoquinoline
CID 155415175
(2R,4aR,7S,8aS)-3-[2-(2-bromophenyl)ethyl]-4,4,7-trimethyl-2-phenyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
CID 134868819
(2R,4aR,7S,8aS)-3-[2-(2-bromophenyl)ethyl]-4,4,7-trimethyl-2-(phenylmethoxymethyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
CID 134868868
(2S,7R)-2-(2-bromophenyl)-4,4,7-trimethyl-3-prop-2-enyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
CID 135077359
(2S,7R)-2-(2-bromophenyl)-4,4,7-trimethyl-3-(2-methylprop-2-enyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
CID 135077360
(2S,7R)-2-(2-bromophenyl)-3-[(E)-but-2-enyl]-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
CID 135077361
(2S,7R)-2-(2-bromophenyl)-4,4,7-trimethyl-3-[(E)-2-methylbut-2-enyl]-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
CID 135077362
(2S,7R)-2-(2-bromophenyl)-4,4,7-trimethyl-3-[(E)-3-phenylprop-2-enyl]-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
CID 135077366
(2S,7R)-2-(2-bromophenyl)-4,4,7-trimethyl-3-[(E)-2-methyl-3-phenylprop-2-enyl]-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
CID 135077367
(2S,7R)-2-(2-bromophenyl)-4,4,7-trimethyl-3-[(E)-4-phenylmethoxybut-2-enyl]-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
CID 135077370
2-(2-Bromo-4-fluorophenyl)-5-methyl-5-phenylmorpholine
CID 108327628
2H-1,3-Benzoxazine, octahydro-2-(4-methylphenyl)-, trans-
CID 583451

Frequently Asked Questions

What is the IUPAC name of (2S,4aS,7R,8aR)-2-(2-bromophenyl)-4,4,7-trimethyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazine?
The IUPAC name of (2S,4aS,7R,8aR)-2-(2-bromophenyl)-4,4,7-trimethyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazine (CID 12015486) is (2S,4aS,7R,8aR)-2-(2-bromophenyl)-4,4,7-trimethyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazine.
What is the SMILES notation for (2S,4aS,7R,8aR)-2-(2-bromophenyl)-4,4,7-trimethyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazine?
The canonical SMILES for (2S,4aS,7R,8aR)-2-(2-bromophenyl)-4,4,7-trimethyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazine is C[C@@H]1CC[C@@H]2[C@@H](C1)O[C@@H](c1ccccc1Br)NC2(C)C.
What is the InChIKey of (2S,4aS,7R,8aR)-2-(2-bromophenyl)-4,4,7-trimethyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazine?
The InChIKey is XYPGFDKTXQHWGP-CUBALJKWSA-N. The full InChI is InChI=1S/C17H24BrNO/c1-11-8-9-13-15(10-11)20-16(19-17(13,2)3)12-6-4-5-7-14(12)18/h4-7,11,13,15-16,19H,8-10H2,1-3H3/t11-,13-,15-,16+/m1/s1.
What are the key properties of (2S,4aS,7R,8aR)-2-(2-bromophenyl)-4,4,7-trimethyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazine?
(2S,4aS,7R,8aR)-2-(2-bromophenyl)-4,4,7-trimethyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazine has a molecular weight of 338.29 g/mol, XLogP of 4.65, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aS,7R,8aR)-2-(2-bromophenyl)-4,4,7-trimethyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazine is sourced from PubChem (CID 12015486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).