(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

C20H30BrNO — CID 134869020

IUPAC(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
SMILESC[C@H]1CC[C@H]2[C@H](C1)O[C@H](C)N(CCc1ccccc1Br)C2(C)C
InChIInChI=1S/C20H30BrNO/c1-14-9-10-17-19(13-14)23-15(2)22(20(17,3)4)12-11-16-7-5-6-8-18(16)21/h5-8,14-15,17,19H,9-13H2,1-4H3/t14-,15+,17-,19-/m0/s1
InChIKeyVDRZCTRIIMZROC-HIRMHNASSA-N
MW380.37 g/mol
LogP5.25
Rot. Bonds3

About (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

(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 (PubChem CID 134869020) has the molecular formula C20H30BrNO and a molecular weight of 380.37 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID134869020
Molecular FormulaC20H30BrNO
Molecular Weight380.37 g/mol
Exact Mass379.15
IUPAC Name(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
SMILESC[C@H]1CC[C@H]2[C@H](C1)O[C@H](C)N(CCc1ccccc1Br)C2(C)C
InChIInChI=1S/C20H30BrNO/c1-14-9-10-17-19(13-14)23-15(2)22(20(17,3)4)12-11-16-7-5-6-8-18(16)21/h5-8,14-15,17,19H,9-13H2,1-4H3/t14-,15+,17-,19-/m0/s1
InChIKeyVDRZCTRIIMZROC-HIRMHNASSA-N
XLogP5.25
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.37
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (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 with MolForge

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Related Compounds

(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
(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
(2S,4aS,7R,8aR)-4,4,7-trimethyl-2-(phenylselanylmethyl)-3-prop-2-enyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
CID 10596668
(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]-2,4,4,7-tetramethyl-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]-2,4,4,7-tetramethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine (CID 134869020) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H]1CC[C@H]2[C@H](C1)O[C@H](C)N(CCc1ccccc1Br)C2(C)C.
What is the InChIKey of (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?
The InChIKey is VDRZCTRIIMZROC-HIRMHNASSA-N. The full InChI is InChI=1S/C20H30BrNO/c1-14-9-10-17-19(13-14)23-15(2)22(20(17,3)4)12-11-16-7-5-6-8-18(16)21/h5-8,14-15,17,19H,9-13H2,1-4H3/t14-,15+,17-,19-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 380.37 g/mol, XLogP of 5.25, 3 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]-2,4,4,7-tetramethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine is sourced from PubChem (CID 134869020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).