(2R,4aR,7S,8aS)-3-[2-(2-bromophenyl)ethyl]-4,4,7-trimethyl-2-(2-methylpropyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine

C23H36BrNO — CID 134868818

IUPAC(2R,4aR,7S,8aS)-3-[2-(2-bromophenyl)ethyl]-4,4,7-trimethyl-2-(2-methylpropyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
SMILESCC(C)C[C@H]1O[C@H]2C[C@@H](C)CC[C@@H]2C(C)(C)N1CCc1ccccc1Br
InChIInChI=1S/C23H36BrNO/c1-16(2)14-22-25(13-12-18-8-6-7-9-20(18)24)23(4,5)19-11-10-17(3)15-21(19)26-22/h6-9,16-17,19,21-22H,10-15H2,1-5H3/t17-,19-,21-,22+/m0/s1
InChIKeyPZWQKBGCAFEJCV-XODARUQUSA-N
MW422.45 g/mol
LogP6.28
Rot. Bonds5

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

(2R,4aR,7S,8aS)-3-[2-(2-bromophenyl)ethyl]-4,4,7-trimethyl-2-(2-methylpropyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine (PubChem CID 134868818) has the molecular formula C23H36BrNO and a molecular weight of 422.45 g/mol. Its IUPAC name is (2R,4aR,7S,8aS)-3-[2-(2-bromophenyl)ethyl]-4,4,7-trimethyl-2-(2-methylpropyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine.

Molecular Properties

Compound Name(2R,4aR,7S,8aS)-3-[2-(2-bromophenyl)ethyl]-4,4,7-trimethyl-2-(2-methylpropyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
PubChem CID134868818
Molecular FormulaC23H36BrNO
Molecular Weight422.45 g/mol
Exact Mass421.20
IUPAC Name(2R,4aR,7S,8aS)-3-[2-(2-bromophenyl)ethyl]-4,4,7-trimethyl-2-(2-methylpropyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
SMILESCC(C)C[C@H]1O[C@H]2C[C@@H](C)CC[C@@H]2C(C)(C)N1CCc1ccccc1Br
InChIInChI=1S/C23H36BrNO/c1-16(2)14-22-25(13-12-18-8-6-7-9-20(18)24)23(4,5)19-11-10-17(3)15-21(19)26-22/h6-9,16-17,19,21-22H,10-15H2,1-5H3/t17-,19-,21-,22+/m0/s1
InChIKeyPZWQKBGCAFEJCV-XODARUQUSA-N
XLogP6.28
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.45
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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Related Compounds

(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
(2R,4aR,7S,8aS)-3-[2-(2-bromophenyl)ethyl]-2,4,4,7-tetramethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
CID 134869020
(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
(2S,4aS,7R,8aR)-3-[(E)-but-2-enyl]-4,4,7-trimethyl-2-(phenylselanylmethyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
CID 10645015
(2S,4aS,7R,8aR)-2,4,4,7-tetramethyl-3-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
CID 10709451

Frequently Asked Questions

What is the IUPAC name of (2R,4aR,7S,8aS)-3-[2-(2-bromophenyl)ethyl]-4,4,7-trimethyl-2-(2-methylpropyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine?
The IUPAC name of (2R,4aR,7S,8aS)-3-[2-(2-bromophenyl)ethyl]-4,4,7-trimethyl-2-(2-methylpropyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine (CID 134868818) is (2R,4aR,7S,8aS)-3-[2-(2-bromophenyl)ethyl]-4,4,7-trimethyl-2-(2-methylpropyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine.
What is the SMILES notation for (2R,4aR,7S,8aS)-3-[2-(2-bromophenyl)ethyl]-4,4,7-trimethyl-2-(2-methylpropyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine?
The canonical SMILES for (2R,4aR,7S,8aS)-3-[2-(2-bromophenyl)ethyl]-4,4,7-trimethyl-2-(2-methylpropyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine is CC(C)C[C@H]1O[C@H]2C[C@@H](C)CC[C@@H]2C(C)(C)N1CCc1ccccc1Br.
What is the InChIKey of (2R,4aR,7S,8aS)-3-[2-(2-bromophenyl)ethyl]-4,4,7-trimethyl-2-(2-methylpropyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine?
The InChIKey is PZWQKBGCAFEJCV-XODARUQUSA-N. The full InChI is InChI=1S/C23H36BrNO/c1-16(2)14-22-25(13-12-18-8-6-7-9-20(18)24)23(4,5)19-11-10-17(3)15-21(19)26-22/h6-9,16-17,19,21-22H,10-15H2,1-5H3/t17-,19-,21-,22+/m0/s1.
What are the key properties of (2R,4aR,7S,8aS)-3-[2-(2-bromophenyl)ethyl]-4,4,7-trimethyl-2-(2-methylpropyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine?
(2R,4aR,7S,8aS)-3-[2-(2-bromophenyl)ethyl]-4,4,7-trimethyl-2-(2-methylpropyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine has a molecular weight of 422.45 g/mol, XLogP of 6.28, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aR,7S,8aS)-3-[2-(2-bromophenyl)ethyl]-4,4,7-trimethyl-2-(2-methylpropyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine is sourced from PubChem (CID 134868818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).