9-bromo-1-(4-methoxyphenyl)-5-methyl-2,3,5,6-tetrahydro-4,1-benzoxazocine

C18H20BrNO2 — CID 69140278

IUPAC9-bromo-1-(4-methoxyphenyl)-5-methyl-2,3,5,6-tetrahydro-4,1-benzoxazocine
SMILESCOc1ccc(N2CCOC(C)Cc3ccc(Br)cc32)cc1
InChIInChI=1S/C18H20BrNO2/c1-13-11-14-3-4-15(19)12-18(14)20(9-10-22-13)16-5-7-17(21-2)8-6-16/h3-8,12-13H,9-11H2,1-2H3
InChIKeyGUZVSMJCAJNVJT-UHFFFAOYSA-N
MW362.27 g/mol
LogP4.56
Rot. Bonds2

About 9-bromo-1-(4-methoxyphenyl)-5-methyl-2,3,5,6-tetrahydro-4,1-benzoxazocine

9-bromo-1-(4-methoxyphenyl)-5-methyl-2,3,5,6-tetrahydro-4,1-benzoxazocine (PubChem CID 69140278) has the molecular formula C18H20BrNO2 and a molecular weight of 362.27 g/mol. Its IUPAC name is 9-bromo-1-(4-methoxyphenyl)-5-methyl-2,3,5,6-tetrahydro-4,1-benzoxazocine.

Molecular Properties

Compound Name9-bromo-1-(4-methoxyphenyl)-5-methyl-2,3,5,6-tetrahydro-4,1-benzoxazocine
PubChem CID69140278
Molecular FormulaC18H20BrNO2
Molecular Weight362.27 g/mol
Exact Mass361.07
IUPAC Name9-bromo-1-(4-methoxyphenyl)-5-methyl-2,3,5,6-tetrahydro-4,1-benzoxazocine
SMILESCOc1ccc(N2CCOC(C)Cc3ccc(Br)cc32)cc1
InChIInChI=1S/C18H20BrNO2/c1-13-11-14-3-4-15(19)12-18(14)20(9-10-22-13)16-5-7-17(21-2)8-6-16/h3-8,12-13H,9-11H2,1-2H3
InChIKeyGUZVSMJCAJNVJT-UHFFFAOYSA-N
XLogP4.56
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.27
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-bromo-1-(4-methoxyphenyl)-5-methyl-2,3,5,6-tetrahydro-4,1-benzoxazocine?
The IUPAC name of 9-bromo-1-(4-methoxyphenyl)-5-methyl-2,3,5,6-tetrahydro-4,1-benzoxazocine (CID 69140278) is 9-bromo-1-(4-methoxyphenyl)-5-methyl-2,3,5,6-tetrahydro-4,1-benzoxazocine.
What is the SMILES notation for 9-bromo-1-(4-methoxyphenyl)-5-methyl-2,3,5,6-tetrahydro-4,1-benzoxazocine?
The canonical SMILES for 9-bromo-1-(4-methoxyphenyl)-5-methyl-2,3,5,6-tetrahydro-4,1-benzoxazocine is COc1ccc(N2CCOC(C)Cc3ccc(Br)cc32)cc1.
What is the InChIKey of 9-bromo-1-(4-methoxyphenyl)-5-methyl-2,3,5,6-tetrahydro-4,1-benzoxazocine?
The InChIKey is GUZVSMJCAJNVJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrNO2/c1-13-11-14-3-4-15(19)12-18(14)20(9-10-22-13)16-5-7-17(21-2)8-6-16/h3-8,12-13H,9-11H2,1-2H3.
What are the key properties of 9-bromo-1-(4-methoxyphenyl)-5-methyl-2,3,5,6-tetrahydro-4,1-benzoxazocine?
9-bromo-1-(4-methoxyphenyl)-5-methyl-2,3,5,6-tetrahydro-4,1-benzoxazocine has a molecular weight of 362.27 g/mol, XLogP of 4.56, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-1-(4-methoxyphenyl)-5-methyl-2,3,5,6-tetrahydro-4,1-benzoxazocine is sourced from PubChem (CID 69140278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).