8-bromo-2-chloro-4-methyl-3-phenyl-4,5-dihydro-3H-1-benzazepine

C17H15BrClN — CID 126659290

IUPAC8-bromo-2-chloro-4-methyl-3-phenyl-4,5-dihydro-3H-1-benzazepine
SMILESCC1Cc2ccc(Br)cc2N=C(Cl)C1c1ccccc1
InChIInChI=1S/C17H15BrClN/c1-11-9-13-7-8-14(18)10-15(13)20-17(19)16(11)12-5-3-2-4-6-12/h2-8,10-11,16H,9H2,1H3
InChIKeyIIHRJLZHIZVXCH-UHFFFAOYSA-N
MW348.67 g/mol
LogP5.69
Rot. Bonds1

About 8-bromo-2-chloro-4-methyl-3-phenyl-4,5-dihydro-3H-1-benzazepine

8-bromo-2-chloro-4-methyl-3-phenyl-4,5-dihydro-3H-1-benzazepine (PubChem CID 126659290) has the molecular formula C17H15BrClN and a molecular weight of 348.67 g/mol. Its IUPAC name is 8-bromo-2-chloro-4-methyl-3-phenyl-4,5-dihydro-3H-1-benzazepine.

Molecular Properties

Compound Name8-bromo-2-chloro-4-methyl-3-phenyl-4,5-dihydro-3H-1-benzazepine
PubChem CID126659290
Molecular FormulaC17H15BrClN
Molecular Weight348.67 g/mol
Exact Mass347.01
IUPAC Name8-bromo-2-chloro-4-methyl-3-phenyl-4,5-dihydro-3H-1-benzazepine
SMILESCC1Cc2ccc(Br)cc2N=C(Cl)C1c1ccccc1
InChIInChI=1S/C17H15BrClN/c1-11-9-13-7-8-14(18)10-15(13)20-17(19)16(11)12-5-3-2-4-6-12/h2-8,10-11,16H,9H2,1H3
InChIKeyIIHRJLZHIZVXCH-UHFFFAOYSA-N
XLogP5.69
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.67
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-2-chloro-4-methyl-3-phenyl-4,5-dihydro-3H-1-benzazepine?
The IUPAC name of 8-bromo-2-chloro-4-methyl-3-phenyl-4,5-dihydro-3H-1-benzazepine (CID 126659290) is 8-bromo-2-chloro-4-methyl-3-phenyl-4,5-dihydro-3H-1-benzazepine.
What is the SMILES notation for 8-bromo-2-chloro-4-methyl-3-phenyl-4,5-dihydro-3H-1-benzazepine?
The canonical SMILES for 8-bromo-2-chloro-4-methyl-3-phenyl-4,5-dihydro-3H-1-benzazepine is CC1Cc2ccc(Br)cc2N=C(Cl)C1c1ccccc1.
What is the InChIKey of 8-bromo-2-chloro-4-methyl-3-phenyl-4,5-dihydro-3H-1-benzazepine?
The InChIKey is IIHRJLZHIZVXCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrClN/c1-11-9-13-7-8-14(18)10-15(13)20-17(19)16(11)12-5-3-2-4-6-12/h2-8,10-11,16H,9H2,1H3.
What are the key properties of 8-bromo-2-chloro-4-methyl-3-phenyl-4,5-dihydro-3H-1-benzazepine?
8-bromo-2-chloro-4-methyl-3-phenyl-4,5-dihydro-3H-1-benzazepine has a molecular weight of 348.67 g/mol, XLogP of 5.69, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-2-chloro-4-methyl-3-phenyl-4,5-dihydro-3H-1-benzazepine is sourced from PubChem (CID 126659290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).