8-bromo-7-methoxy-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine

C18H20BrNO — CID 12928531

IUPAC8-bromo-7-methoxy-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine
SMILESCOc1cc2c(cc1Br)CCN(C)CC2c1ccccc1
InChIInChI=1S/C18H20BrNO/c1-20-9-8-14-10-17(19)18(21-2)11-15(14)16(12-20)13-6-4-3-5-7-13/h3-7,10-11,16H,8-9,12H2,1-2H3
InChIKeyTVPROERJSGRCGZ-UHFFFAOYSA-N
MW346.27 g/mol
LogP4.08
Rot. Bonds2

About 8-bromo-7-methoxy-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine

8-bromo-7-methoxy-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine (PubChem CID 12928531) has the molecular formula C18H20BrNO and a molecular weight of 346.27 g/mol. Its IUPAC name is 8-bromo-7-methoxy-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine.

Molecular Properties

Compound Name8-bromo-7-methoxy-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine
PubChem CID12928531
Molecular FormulaC18H20BrNO
Molecular Weight346.27 g/mol
Exact Mass345.07
IUPAC Name8-bromo-7-methoxy-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine
SMILESCOc1cc2c(cc1Br)CCN(C)CC2c1ccccc1
InChIInChI=1S/C18H20BrNO/c1-20-9-8-14-10-17(19)18(21-2)11-15(14)16(12-20)13-6-4-3-5-7-13/h3-7,10-11,16H,8-9,12H2,1-2H3
InChIKeyTVPROERJSGRCGZ-UHFFFAOYSA-N
XLogP4.08
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.27
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-7-methoxy-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine?
The IUPAC name of 8-bromo-7-methoxy-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine (CID 12928531) is 8-bromo-7-methoxy-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine.
What is the SMILES notation for 8-bromo-7-methoxy-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine?
The canonical SMILES for 8-bromo-7-methoxy-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine is COc1cc2c(cc1Br)CCN(C)CC2c1ccccc1.
What is the InChIKey of 8-bromo-7-methoxy-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine?
The InChIKey is TVPROERJSGRCGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrNO/c1-20-9-8-14-10-17(19)18(21-2)11-15(14)16(12-20)13-6-4-3-5-7-13/h3-7,10-11,16H,8-9,12H2,1-2H3.
What are the key properties of 8-bromo-7-methoxy-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine?
8-bromo-7-methoxy-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine has a molecular weight of 346.27 g/mol, XLogP of 4.08, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-7-methoxy-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine is sourced from PubChem (CID 12928531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).