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

C37H40BrN3O3 — CID 159969396

IUPAC8-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
SMILESCN1CCOC(c2ccccc2)c2ccc(/C=C/C(N)=O)cc2C1.CN1CCOC(c2ccccc2)c2ccc(Br)cc2C1
InChIInChI=1S/C20H22N2O2.C17H18BrNO/c1-22-11-12-24-20(16-5-3-2-4-6-16)18-9-7-15(8-10-19(21)23)13-17(18)14-22;1-19-9-10-20-17(13-5-3-2-4-6-13)16-8-7-15(18)11-14(16)12-19/h2-10,13,20H,11-12,14H2,1H3,(H2,21,23);2-8,11,17H,9-10,12H2,1H3/b10-8+;
InChIKeyOEIRLABGWDJZFQ-VRTOBVRTSA-N
MW654.65 g/mol
LogP6.74
Rot. Bonds4

About 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

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 (PubChem CID 159969396) has the molecular formula C37H40BrN3O3 and a molecular weight of 654.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-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
PubChem CID159969396
Molecular FormulaC37H40BrN3O3
Molecular Weight654.65 g/mol
Exact Mass653.23
IUPAC Name8-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
SMILESCN1CCOC(c2ccccc2)c2ccc(/C=C/C(N)=O)cc2C1.CN1CCOC(c2ccccc2)c2ccc(Br)cc2C1
InChIInChI=1S/C20H22N2O2.C17H18BrNO/c1-22-11-12-24-20(16-5-3-2-4-6-16)18-9-7-15(8-10-19(21)23)13-17(18)14-22;1-19-9-10-20-17(13-5-3-2-4-6-13)16-8-7-15(18)11-14(16)12-19/h2-10,13,20H,11-12,14H2,1H3,(H2,21,23);2-8,11,17H,9-10,12H2,1H3/b10-8+;
InChIKeyOEIRLABGWDJZFQ-VRTOBVRTSA-N
XLogP6.74
TPSA68.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.65
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CCOC(c2ccccc2)c2ccc(/C=C/C(N)=O)cc2C1.CN1CCOC(c2ccccc2)c2ccc(Br)cc2C1.
What is the InChIKey of 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?
The InChIKey is OEIRLABGWDJZFQ-VRTOBVRTSA-N. The full InChI is InChI=1S/C20H22N2O2.C17H18BrNO/c1-22-11-12-24-20(16-5-3-2-4-6-16)18-9-7-15(8-10-19(21)23)13-17(18)14-22;1-19-9-10-20-17(13-5-3-2-4-6-13)16-8-7-15(18)11-14(16)12-19/h2-10,13,20H,11-12,14H2,1H3,(H2,21,23);2-8,11,17H,9-10,12H2,1H3/b10-8+;.
What are the key properties of 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?
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 has a molecular weight of 654.65 g/mol, XLogP of 6.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159969396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).