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

C18H20BrNO2 — CID 58592449

IUPAC9-bromo-1-(3-methoxyphenyl)-5-methyl-1,3,4,6-tetrahydro-2,5-benzoxazocine
SMILESCOc1cccc(C2OCCN(C)Cc3ccc(Br)cc32)c1
InChIInChI=1S/C18H20BrNO2/c1-20-8-9-22-18(13-4-3-5-16(10-13)21-2)17-11-15(19)7-6-14(17)12-20/h3-7,10-11,18H,8-9,12H2,1-2H3
InChIKeyZJDKPEMKFKUQGF-UHFFFAOYSA-N
MW362.27 g/mol
LogP4.01
Rot. Bonds2

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

9-bromo-1-(3-methoxyphenyl)-5-methyl-1,3,4,6-tetrahydro-2,5-benzoxazocine (PubChem CID 58592449) has the molecular formula C18H20BrNO2 and a molecular weight of 362.27 g/mol. Its IUPAC name is 9-bromo-1-(3-methoxyphenyl)-5-methyl-1,3,4,6-tetrahydro-2,5-benzoxazocine.

Molecular Properties

Compound Name9-bromo-1-(3-methoxyphenyl)-5-methyl-1,3,4,6-tetrahydro-2,5-benzoxazocine
PubChem CID58592449
Molecular FormulaC18H20BrNO2
Molecular Weight362.27 g/mol
Exact Mass361.07
IUPAC Name9-bromo-1-(3-methoxyphenyl)-5-methyl-1,3,4,6-tetrahydro-2,5-benzoxazocine
SMILESCOc1cccc(C2OCCN(C)Cc3ccc(Br)cc32)c1
InChIInChI=1S/C18H20BrNO2/c1-20-8-9-22-18(13-4-3-5-16(10-13)21-2)17-11-15(19)7-6-14(17)12-20/h3-7,10-11,18H,8-9,12H2,1-2H3
InChIKeyZJDKPEMKFKUQGF-UHFFFAOYSA-N
XLogP4.01
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 ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-8-cyclopropyl-1-(3-methoxyphenyl)-5-methyl-1,3,4,6-tetrahydro-2,5-benzoxazocine
CID 11848228
(1S)-8-cyclopropyl-1-(3-methoxyphenyl)-5-methyl-1,3,4,6-tetrahydro-2,5-benzoxazocine
CID 11848241
9-methoxy-1-(4-methoxyphenyl)-5-methyl-1,3,4,6-tetrahydro-2,5-benzoxazocine
CID 58592458
9-bromo-1-(4-methoxyphenyl)-5-methyl-1,3,4,6-tetrahydro-2,5-benzoxazocine;9-cyclopropyl-1-(4-methoxyphenyl)-5-methyl-1,3,4,6-tetrahydro-2,5-benzoxazocine;methylcyclopropane
CID 162151551
4-(3-methoxyphenyl)-1-methylpiperidine
CID 3030189
(2S)-2-(6-methoxynaphthalen-2-yl)propan-1-ol;5-methyl-1-phenyl-1,3,4,6-tetrahydro-2,5-benzoxazocine
CID 174552918
1-(3-methoxyphenyl)-3,4-dihydro-1H-isochromen-6-ol
CID 132523813
8-bromo-5-methyl-1-phenyl-1,3,4,6-tetrahydro-2,5-benzoxazocine;(E)-3-(5-methyl-1-phenyl-1,3,4,6-tetrahydro-2,5-benzoxazocin-8-yl)prop-2-enamide
CID 159969396
2-(3-methoxyphenyl)-1,3-dioxolane
CID 11062994
(3aS,10bR)-8-methoxy-5-methyl-2,3,3a,4,6,10b-hexahydrofuro[3,2-d][2]benzazepine
CID 102165764
2-(3-bromophenyl)-4-methylmorpholine
CID 82184638
2-(3-methoxyphenyl)-1,3-dimethylimidazolidine
CID 14361742

Frequently Asked Questions

What is the IUPAC name of 9-bromo-1-(3-methoxyphenyl)-5-methyl-1,3,4,6-tetrahydro-2,5-benzoxazocine?
The IUPAC name of 9-bromo-1-(3-methoxyphenyl)-5-methyl-1,3,4,6-tetrahydro-2,5-benzoxazocine (CID 58592449) is 9-bromo-1-(3-methoxyphenyl)-5-methyl-1,3,4,6-tetrahydro-2,5-benzoxazocine.
What is the SMILES notation for 9-bromo-1-(3-methoxyphenyl)-5-methyl-1,3,4,6-tetrahydro-2,5-benzoxazocine?
The canonical SMILES for 9-bromo-1-(3-methoxyphenyl)-5-methyl-1,3,4,6-tetrahydro-2,5-benzoxazocine is COc1cccc(C2OCCN(C)Cc3ccc(Br)cc32)c1.
What is the InChIKey of 9-bromo-1-(3-methoxyphenyl)-5-methyl-1,3,4,6-tetrahydro-2,5-benzoxazocine?
The InChIKey is ZJDKPEMKFKUQGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrNO2/c1-20-8-9-22-18(13-4-3-5-16(10-13)21-2)17-11-15(19)7-6-14(17)12-20/h3-7,10-11,18H,8-9,12H2,1-2H3.
What are the key properties of 9-bromo-1-(3-methoxyphenyl)-5-methyl-1,3,4,6-tetrahydro-2,5-benzoxazocine?
9-bromo-1-(3-methoxyphenyl)-5-methyl-1,3,4,6-tetrahydro-2,5-benzoxazocine has a molecular weight of 362.27 g/mol, XLogP of 4.01, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-1-(3-methoxyphenyl)-5-methyl-1,3,4,6-tetrahydro-2,5-benzoxazocine is sourced from PubChem (CID 58592449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).