(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

C22H34BrNO3 — CID 134868904

IUPAC(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
SMILESCOc1cc(Br)c(CCN2[C@@H](C)O[C@H]3C[C@@H](C)CC[C@@H]3C2(C)C)cc1OC
InChIInChI=1S/C22H34BrNO3/c1-14-7-8-17-19(11-14)27-15(2)24(22(17,3)4)10-9-16-12-20(25-5)21(26-6)13-18(16)23/h12-15,17,19H,7-11H2,1-6H3/t14-,15+,17-,19-/m0/s1
InChIKeyCQEGVZUWTNPPAA-HIRMHNASSA-N
MW440.42 g/mol
LogP5.27
Rot. Bonds5

About (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

(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 (PubChem CID 134868904) has the molecular formula C22H34BrNO3 and a molecular weight of 440.42 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID134868904
Molecular FormulaC22H34BrNO3
Molecular Weight440.42 g/mol
Exact Mass439.17
IUPAC Name(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
SMILESCOc1cc(Br)c(CCN2[C@@H](C)O[C@H]3C[C@@H](C)CC[C@@H]3C2(C)C)cc1OC
InChIInChI=1S/C22H34BrNO3/c1-14-7-8-17-19(11-14)27-15(2)24(22(17,3)4)10-9-16-12-20(25-5)21(26-6)13-18(16)23/h12-15,17,19H,7-11H2,1-6H3/t14-,15+,17-,19-/m0/s1
InChIKeyCQEGVZUWTNPPAA-HIRMHNASSA-N
XLogP5.27
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.42
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

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
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
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-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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc(Br)c(CCN2[C@@H](C)O[C@H]3C[C@@H](C)CC[C@@H]3C2(C)C)cc1OC.
What is the InChIKey of (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?
The InChIKey is CQEGVZUWTNPPAA-HIRMHNASSA-N. The full InChI is InChI=1S/C22H34BrNO3/c1-14-7-8-17-19(11-14)27-15(2)24(22(17,3)4)10-9-16-12-20(25-5)21(26-6)13-18(16)23/h12-15,17,19H,7-11H2,1-6H3/t14-,15+,17-,19-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 440.42 g/mol, XLogP of 5.27, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aR,7S,8aS)-3-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-2,4,4,7-tetramethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine is sourced from PubChem (CID 134868904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).