(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

C29H40BrNO3 — CID 134868890

About (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

(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 (PubChem CID 134868890) has the molecular formula C29H40BrNO3 and a molecular weight of 530.55 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 134868890
• Molecular Formula: C29H40BrNO3
• Molecular Weight: 530.55 g/mol
• Exact Mass: 529.22
• IUPAC Name: (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
• SMILES: COc1ccc(CC[C@H]2O[C@H]3C[C@@H](C)CC[C@@H]3C(C)(C)N2CCc2ccccc2Br)cc1OC
• InChI: InChI=1S/C29H40BrNO3/c1-20-10-13-23-26(18-20)34-28(15-12-21-11-14-25(32-4)27(19-21)33-5)31(29(23,2)3)17-16-22-8-6-7-9-24(22)30/h6-9,11,14,19-20,23,26,28H,10,12-13,15-18H2,1-5H3/t20-,23-,26-,28+/m0/s1
• InChIKey: RUJAGIFFBBYVLA-YFRXONQNSA-N
• XLogP: 6.88
• TPSA: 30.93 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.55
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is COc1ccc(CC[C@H]2O[C@H]3C[C@@H](C)CC[C@@H]3C(C)(C)N2CCc2ccccc2Br)cc1OC.

What is the InChIKey of (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?

The InChIKey is RUJAGIFFBBYVLA-YFRXONQNSA-N. The full InChI is InChI=1S/C29H40BrNO3/c1-20-10-13-23-26(18-20)34-28(15-12-21-11-14-25(32-4)27(19-21)33-5)31(29(23,2)3)17-16-22-8-6-7-9-24(22)30/h6-9,11,14,19-20,23,26,28H,10,12-13,15-18H2,1-5H3/t20-,23-,26-,28+/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 530.55 g/mol, XLogP of 6.88, 8 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-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 is sourced from PubChem (CID 134868890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).