2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4,4,7-trimethyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazine

C20H30BrNO3 — CID 85234673

IUPAC2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4,4,7-trimethyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazine
SMILESCOc1cc(Br)c(CC2NC(C)(C)C3CCC(C)CC3O2)cc1OC
InChIInChI=1S/C20H30BrNO3/c1-12-6-7-14-16(8-12)25-19(22-20(14,2)3)10-13-9-17(23-4)18(24-5)11-15(13)21/h9,11-12,14,16,19,22H,6-8,10H2,1-5H3
InChIKeyVIZHQFGJOWBXGV-UHFFFAOYSA-N
MW412.37 g/mol
LogP4.54
Rot. Bonds4

About 2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4,4,7-trimethyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazine

2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4,4,7-trimethyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazine (PubChem CID 85234673) has the molecular formula C20H30BrNO3 and a molecular weight of 412.37 g/mol. Its IUPAC name is 2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4,4,7-trimethyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazine.

Molecular Properties

Compound Name2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4,4,7-trimethyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazine
PubChem CID85234673
Molecular FormulaC20H30BrNO3
Molecular Weight412.37 g/mol
Exact Mass411.14
IUPAC Name2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4,4,7-trimethyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazine
SMILESCOc1cc(Br)c(CC2NC(C)(C)C3CCC(C)CC3O2)cc1OC
InChIInChI=1S/C20H30BrNO3/c1-12-6-7-14-16(8-12)25-19(22-20(14,2)3)10-13-9-17(23-4)18(24-5)11-15(13)21/h9,11-12,14,16,19,22H,6-8,10H2,1-5H3
InChIKeyVIZHQFGJOWBXGV-UHFFFAOYSA-N
XLogP4.54
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.37
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-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

1-(2-Bromo-4,5-dimethoxybenzyl)-1,2,3,4-tetrahydro-6,7-dimethoxyisoquinoline
CID 366736
1-(2-Bromo-4,5-dimethoxyphenyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 2855299
1-(2-Bromo-4,5-dimethoxyphenyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline
CID 4275172
2-[2-[2-(2-Bromo-4,5-dimethoxyphenyl)ethylamino]propan-2-yl]-5-methylcyclohexan-1-ol
CID 85199721
3-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-4,4,7-trimethyl-2-(phenylmethoxymethyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
CID 85219500
(2R,4aR,7S,8aS)-3-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-2-[(4-methoxyphenyl)methyl]-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
CID 134868811
(2R,4aR,7S,8aS)-3-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-2-[(3,4-dimethoxyphenyl)methyl]-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
CID 134868884
(2R,4aR,7S,8aS)-3-[2-(2-bromophenyl)ethyl]-2-[(3,4-dimethoxyphenyl)methyl]-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
CID 134868889
(2R,4aR,7S,8aS)-3-[2-(2-bromophenyl)ethyl]-2-[2-(3,4-dimethoxyphenyl)ethyl]-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
CID 134868890
(2R,4aR,7S,8aS)-3-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-2,4,4,7-tetramethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
CID 134868904
(2R,4aR,7S,8aS)-3-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-4,4,7-trimethyl-2-(2-methylpropyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
CID 134868905
(2R,4aR,7S,8aS)-3-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-2-[2-(3,4-dimethoxyphenyl)ethyl]-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
CID 134868929

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4,4,7-trimethyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazine?
The IUPAC name of 2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4,4,7-trimethyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazine (CID 85234673) is 2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4,4,7-trimethyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazine.
What is the SMILES notation for 2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4,4,7-trimethyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazine?
The canonical SMILES for 2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4,4,7-trimethyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazine is COc1cc(Br)c(CC2NC(C)(C)C3CCC(C)CC3O2)cc1OC.
What is the InChIKey of 2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4,4,7-trimethyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazine?
The InChIKey is VIZHQFGJOWBXGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30BrNO3/c1-12-6-7-14-16(8-12)25-19(22-20(14,2)3)10-13-9-17(23-4)18(24-5)11-15(13)21/h9,11-12,14,16,19,22H,6-8,10H2,1-5H3.
What are the key properties of 2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4,4,7-trimethyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazine?
2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4,4,7-trimethyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazine has a molecular weight of 412.37 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4,4,7-trimethyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazine is sourced from PubChem (CID 85234673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).