(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

C29H40BrNO4 — CID 134868811

IUPAC(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
SMILESCOc1ccc(C[C@H]2O[C@H]3C[C@@H](C)CC[C@@H]3C(C)(C)N2CCc2cc(OC)c(OC)cc2Br)cc1
InChIInChI=1S/C29H40BrNO4/c1-19-7-12-23-25(15-19)35-28(16-20-8-10-22(32-4)11-9-20)31(29(23,2)3)14-13-21-17-26(33-5)27(34-6)18-24(21)30/h8-11,17-19,23,25,28H,7,12-16H2,1-6H3/t19-,23-,25-,28+/m0/s1
InChIKeyICTFGOHTQUEZCJ-IDDXDWHUSA-N
MW546.55 g/mol
LogP6.50
Rot. Bonds8

About (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

(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 (PubChem CID 134868811) has the molecular formula C29H40BrNO4 and a molecular weight of 546.55 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID134868811
Molecular FormulaC29H40BrNO4
Molecular Weight546.55 g/mol
Exact Mass545.21
IUPAC Name(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
SMILESCOc1ccc(C[C@H]2O[C@H]3C[C@@H](C)CC[C@@H]3C(C)(C)N2CCc2cc(OC)c(OC)cc2Br)cc1
InChIInChI=1S/C29H40BrNO4/c1-19-7-12-23-25(15-19)35-28(16-20-8-10-22(32-4)11-9-20)31(29(23,2)3)14-13-21-17-26(33-5)27(34-6)18-24(21)30/h8-11,17-19,23,25,28H,7,12-16H2,1-6H3/t19-,23-,25-,28+/m0/s1
InChIKeyICTFGOHTQUEZCJ-IDDXDWHUSA-N
XLogP6.50
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.55
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

Pinaverium
CID 40704
DL-6'-Bromolaudanosine
CID 271325
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
4-[[4-Bromo-3-(2-methoxyethoxy)phenyl]methyl]-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperidine
CID 145969978
4-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4-[2-[2-[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]ethoxy]ethyl]morpholin-4-ium
CID 13981868
4-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4-[2-[2-[(1R,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]ethoxy]ethyl]morpholin-4-ium
CID 73416159
4-[(2-bromanyl-4,5-dimethoxy-phenyl)methyl]-4-[2-[2-[(1~{R},2~{S},5~{R})-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]ethoxy]ethyl]morpholin-4-ium
CID 73416164
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(C[C@H]2O[C@H]3C[C@@H](C)CC[C@@H]3C(C)(C)N2CCc2cc(OC)c(OC)cc2Br)cc1.
What is the InChIKey of (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?
The InChIKey is ICTFGOHTQUEZCJ-IDDXDWHUSA-N. The full InChI is InChI=1S/C29H40BrNO4/c1-19-7-12-23-25(15-19)35-28(16-20-8-10-22(32-4)11-9-20)31(29(23,2)3)14-13-21-17-26(33-5)27(34-6)18-24(21)30/h8-11,17-19,23,25,28H,7,12-16H2,1-6H3/t19-,23-,25-,28+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 546.55 g/mol, XLogP of 6.50, 8 rotatable bonds, 0 hydrogen bond donors, and 5 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-[(4-methoxyphenyl)methyl]-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine is sourced from PubChem (CID 134868811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).