6-bromo-7,8-dimethoxy-3-phenyl-1,2,4,5-tetrahydro-3-benzazepine

C18H20BrNO2 — CID 70567487

IUPAC6-bromo-7,8-dimethoxy-3-phenyl-1,2,4,5-tetrahydro-3-benzazepine
SMILESCOc1cc2c(c(Br)c1OC)CCN(c1ccccc1)CC2
InChIInChI=1S/C18H20BrNO2/c1-21-16-12-13-8-10-20(14-6-4-3-5-7-14)11-9-15(13)17(19)18(16)22-2/h3-7,12H,8-11H2,1-2H3
InChIKeyZKVZBHPDBZMOLJ-UHFFFAOYSA-N
MW362.27 g/mol
LogP4.07
Rot. Bonds3

About 6-bromo-7,8-dimethoxy-3-phenyl-1,2,4,5-tetrahydro-3-benzazepine

6-bromo-7,8-dimethoxy-3-phenyl-1,2,4,5-tetrahydro-3-benzazepine (PubChem CID 70567487) has the molecular formula C18H20BrNO2 and a molecular weight of 362.27 g/mol. Its IUPAC name is 6-bromo-7,8-dimethoxy-3-phenyl-1,2,4,5-tetrahydro-3-benzazepine.

Molecular Properties

Compound Name6-bromo-7,8-dimethoxy-3-phenyl-1,2,4,5-tetrahydro-3-benzazepine
PubChem CID70567487
Molecular FormulaC18H20BrNO2
Molecular Weight362.27 g/mol
Exact Mass361.07
IUPAC Name6-bromo-7,8-dimethoxy-3-phenyl-1,2,4,5-tetrahydro-3-benzazepine
SMILESCOc1cc2c(c(Br)c1OC)CCN(c1ccccc1)CC2
InChIInChI=1S/C18H20BrNO2/c1-21-16-12-13-8-10-20(14-6-4-3-5-7-14)11-9-15(13)17(19)18(16)22-2/h3-7,12H,8-11H2,1-2H3
InChIKeyZKVZBHPDBZMOLJ-UHFFFAOYSA-N
XLogP4.07
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.27
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-7,8-dimethoxy-3-phenyl-1,2,4,5-tetrahydro-3-benzazepine?
The IUPAC name of 6-bromo-7,8-dimethoxy-3-phenyl-1,2,4,5-tetrahydro-3-benzazepine (CID 70567487) is 6-bromo-7,8-dimethoxy-3-phenyl-1,2,4,5-tetrahydro-3-benzazepine.
What is the SMILES notation for 6-bromo-7,8-dimethoxy-3-phenyl-1,2,4,5-tetrahydro-3-benzazepine?
The canonical SMILES for 6-bromo-7,8-dimethoxy-3-phenyl-1,2,4,5-tetrahydro-3-benzazepine is COc1cc2c(c(Br)c1OC)CCN(c1ccccc1)CC2.
What is the InChIKey of 6-bromo-7,8-dimethoxy-3-phenyl-1,2,4,5-tetrahydro-3-benzazepine?
The InChIKey is ZKVZBHPDBZMOLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrNO2/c1-21-16-12-13-8-10-20(14-6-4-3-5-7-14)11-9-15(13)17(19)18(16)22-2/h3-7,12H,8-11H2,1-2H3.
What are the key properties of 6-bromo-7,8-dimethoxy-3-phenyl-1,2,4,5-tetrahydro-3-benzazepine?
6-bromo-7,8-dimethoxy-3-phenyl-1,2,4,5-tetrahydro-3-benzazepine has a molecular weight of 362.27 g/mol, XLogP of 4.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-7,8-dimethoxy-3-phenyl-1,2,4,5-tetrahydro-3-benzazepine is sourced from PubChem (CID 70567487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).