(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

C30H42BrNO5 — CID 134868884

IUPAC(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
SMILESCOc1ccc(C[C@H]2O[C@H]3C[C@@H](C)CC[C@@H]3C(C)(C)N2CCc2cc(OC)c(OC)cc2Br)cc1OC
InChIInChI=1S/C30H42BrNO5/c1-19-8-10-22-25(14-19)37-29(16-20-9-11-24(33-4)26(15-20)34-5)32(30(22,2)3)13-12-21-17-27(35-6)28(36-7)18-23(21)31/h9,11,15,17-19,22,25,29H,8,10,12-14,16H2,1-7H3/t19-,22-,25-,29+/m0/s1
InChIKeyFHTDUNFRMUAOHD-NNDZDTOGSA-N
MW576.57 g/mol
LogP6.51
Rot. Bonds9

About (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

(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 (PubChem CID 134868884) has the molecular formula C30H42BrNO5 and a molecular weight of 576.57 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID134868884
Molecular FormulaC30H42BrNO5
Molecular Weight576.57 g/mol
Exact Mass575.22
IUPAC Name(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
SMILESCOc1ccc(C[C@H]2O[C@H]3C[C@@H](C)CC[C@@H]3C(C)(C)N2CCc2cc(OC)c(OC)cc2Br)cc1OC
InChIInChI=1S/C30H42BrNO5/c1-19-8-10-22-25(14-19)37-29(16-20-9-11-24(33-4)26(15-20)34-5)32(30(22,2)3)13-12-21-17-27(35-6)28(36-7)18-23(21)31/h9,11,15,17-19,22,25,29H,8,10,12-14,16H2,1-7H3/t19-,22-,25-,29+/m0/s1
InChIKeyFHTDUNFRMUAOHD-NNDZDTOGSA-N
XLogP6.51
TPSA49.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.57
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

4-[(2-Bromo-5-methoxyphenyl)methyl]-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperidine
CID 134154831
4-[(2-Bromo-5-methoxyphenyl)methyl]-1-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)ethyl]piperidine
CID 134140440
4-[(2-Bromo-5-methoxyphenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]piperidine
CID 134150839
4-[[3-Bromo-5-(2-methoxyethoxy)phenyl]methyl]-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperidine
CID 145968791
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
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
(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-bromophenyl)ethyl]-2-[(4-methoxyphenyl)methyl]-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
CID 134868869
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(C[C@H]2O[C@H]3C[C@@H](C)CC[C@@H]3C(C)(C)N2CCc2cc(OC)c(OC)cc2Br)cc1OC.
What is the InChIKey of (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?
The InChIKey is FHTDUNFRMUAOHD-NNDZDTOGSA-N. The full InChI is InChI=1S/C30H42BrNO5/c1-19-8-10-22-25(14-19)37-29(16-20-9-11-24(33-4)26(15-20)34-5)32(30(22,2)3)13-12-21-17-27(35-6)28(36-7)18-23(21)31/h9,11,15,17-19,22,25,29H,8,10,12-14,16H2,1-7H3/t19-,22-,25-,29+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 576.57 g/mol, XLogP of 6.51, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 134868884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).