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

C29H40BrNO4 — CID 85219500

IUPAC3-[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
SMILESCOc1cc(Br)c(CCN2C(COCc3ccccc3)OC3CC(C)CCC3C2(C)C)cc1OC
InChIInChI=1S/C29H40BrNO4/c1-20-11-12-23-25(15-20)35-28(19-34-18-21-9-7-6-8-10-21)31(29(23,2)3)14-13-22-16-26(32-4)27(33-5)17-24(22)30/h6-10,16-17,20,23,25,28H,11-15,18-19H2,1-5H3
InChIKeyFLKWRRFUKKAERS-UHFFFAOYSA-N
MW546.55 g/mol
LogP6.47
Rot. Bonds9

About 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

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 (PubChem CID 85219500) has the molecular formula C29H40BrNO4 and a molecular weight of 546.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID85219500
Molecular FormulaC29H40BrNO4
Molecular Weight546.55 g/mol
Exact Mass545.21
IUPAC Name3-[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
SMILESCOc1cc(Br)c(CCN2C(COCc3ccccc3)OC3CC(C)CCC3C2(C)C)cc1OC
InChIInChI=1S/C29H40BrNO4/c1-20-11-12-23-25(15-20)35-28(19-34-18-21-9-7-6-8-10-21)31(29(23,2)3)14-13-22-16-26(32-4)27(33-5)17-24(22)30/h6-10,16-17,20,23,25,28H,11-15,18-19H2,1-5H3
InChIKeyFLKWRRFUKKAERS-UHFFFAOYSA-N
XLogP6.47
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.55
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

Pinaverium Bromide
CID 40703
Pinaverium
CID 40704
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-[(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
Piperidinium, 1-(2-bromo-4,5-dimethoxy)benzyl-1-(2-(2-(6,6-dimethyl-2-norpinyl)ethoxy)ethyl)-, bromide
CID 118254
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
C26H41Br2NO4
CID 13981867
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
4-[(2-Bromo-4,5-dimethoxyphenyl)methyl]-4-[2-[2-(7,7-dimethyl-6-bicyclo[3.1.1]heptanyl)ethoxy]ethyl]morpholin-4-ium
CID 57268557

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(Br)c(CCN2C(COCc3ccccc3)OC3CC(C)CCC3C2(C)C)cc1OC.
What is the InChIKey of 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?
The InChIKey is FLKWRRFUKKAERS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40BrNO4/c1-20-11-12-23-25(15-20)35-28(19-34-18-21-9-7-6-8-10-21)31(29(23,2)3)14-13-22-16-26(32-4)27(33-5)17-24(22)30/h6-10,16-17,20,23,25,28H,11-15,18-19H2,1-5H3.
What are the key properties of 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?
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 has a molecular weight of 546.55 g/mol, XLogP of 6.47, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 85219500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).