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

C43H53BrN2O4 — CID 162151551

IUPAC9-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
SMILESCC1CC1.COc1ccc(C2OCCN(C)Cc3ccc(Br)cc32)cc1.COc1ccc(C2OCCN(C)Cc3ccc(C4CC4)cc32)cc1
InChIInChI=1S/C21H25NO2.C18H20BrNO2.C4H8/c1-22-11-12-24-21(16-7-9-19(23-2)10-8-16)20-13-17(15-3-4-15)5-6-18(20)14-22;1-20-9-10-22-18(13-4-7-16(21-2)8-5-13)17-11-15(19)6-3-14(17)12-20;1-4-2-3-4/h5-10,13,15,21H,3-4,11-12,14H2,1-2H3;3-8,11,18H,9-10,12H2,1-2H3;4H,2-3H2,1H3
InChIKeyZLGVMQIFJHKVNX-UHFFFAOYSA-N
MW741.81 g/mol
LogP9.55
Rot. Bonds5

About 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

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 (PubChem CID 162151551) has the molecular formula C43H53BrN2O4 and a molecular weight of 741.81 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9-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
PubChem CID162151551
Molecular FormulaC43H53BrN2O4
Molecular Weight741.81 g/mol
Exact Mass740.32
IUPAC Name9-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
SMILESCC1CC1.COc1ccc(C2OCCN(C)Cc3ccc(Br)cc32)cc1.COc1ccc(C2OCCN(C)Cc3ccc(C4CC4)cc32)cc1
InChIInChI=1S/C21H25NO2.C18H20BrNO2.C4H8/c1-22-11-12-24-21(16-7-9-19(23-2)10-8-16)20-13-17(15-3-4-15)5-6-18(20)14-22;1-20-9-10-22-18(13-4-7-16(21-2)8-5-13)17-11-15(19)6-3-14(17)12-20;1-4-2-3-4/h5-10,13,15,21H,3-4,11-12,14H2,1-2H3;3-8,11,18H,9-10,12H2,1-2H3;4H,2-3H2,1H3
InChIKeyZLGVMQIFJHKVNX-UHFFFAOYSA-N
XLogP9.55
TPSA43.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.81
LogP ≤ 59.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

9-methoxy-1-(4-methoxyphenyl)-5-methyl-1,3,4,6-tetrahydro-2,5-benzoxazocine
CID 58592458
9-bromo-1-(3-methoxyphenyl)-5-methyl-1,3,4,6-tetrahydro-2,5-benzoxazocine
CID 58592449
(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
(2S)-2-(6-methoxynaphthalen-2-yl)propan-1-ol;5-methyl-1-phenyl-1,3,4,6-tetrahydro-2,5-benzoxazocine
CID 174552918
1-(4-methoxyphenyl)-1,3,4,6-tetrahydro-2,5-benzoxazocine-5-carbonitrile
CID 13082328
4-(4-methoxyphenyl)-1-(4-methylcyclohexyl)piperidine
CID 175937232
1-methoxy-4-(4-methylcyclohexyl)benzene;hydrate
CID 144745908
9-methoxy-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine
CID 13293117
9-bromo-1-(4-methoxyphenyl)-5-methyl-2,3,5,6-tetrahydro-4,1-benzoxazocine
CID 69140278
4-(3-methoxyphenyl)-1-methylpiperidine
CID 3030189
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1CC1.COc1ccc(C2OCCN(C)Cc3ccc(Br)cc32)cc1.COc1ccc(C2OCCN(C)Cc3ccc(C4CC4)cc32)cc1.
What is the InChIKey of 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?
The InChIKey is ZLGVMQIFJHKVNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO2.C18H20BrNO2.C4H8/c1-22-11-12-24-21(16-7-9-19(23-2)10-8-16)20-13-17(15-3-4-15)5-6-18(20)14-22;1-20-9-10-22-18(13-4-7-16(21-2)8-5-13)17-11-15(19)6-3-14(17)12-20;1-4-2-3-4/h5-10,13,15,21H,3-4,11-12,14H2,1-2H3;3-8,11,18H,9-10,12H2,1-2H3;4H,2-3H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 741.81 g/mol, XLogP of 9.55, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162151551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).