8-bromo-2-(3-methylphenyl)-3,5-dihydro-1-benzazepin-4-one

C17H14BrNO — CID 58396152

IUPAC8-bromo-2-(3-methylphenyl)-3,5-dihydro-1-benzazepin-4-one
SMILESCc1cccc(C2=Nc3cc(Br)ccc3CC(=O)C2)c1
InChIInChI=1S/C17H14BrNO/c1-11-3-2-4-12(7-11)17-10-15(20)8-13-5-6-14(18)9-16(13)19-17/h2-7,9H,8,10H2,1H3
InChIKeyMQVXPFCTRPUYMJ-UHFFFAOYSA-N
MW328.21 g/mol
LogP4.39
Rot. Bonds1

About 8-bromo-2-(3-methylphenyl)-3,5-dihydro-1-benzazepin-4-one

8-bromo-2-(3-methylphenyl)-3,5-dihydro-1-benzazepin-4-one (PubChem CID 58396152) has the molecular formula C17H14BrNO and a molecular weight of 328.21 g/mol. Its IUPAC name is 8-bromo-2-(3-methylphenyl)-3,5-dihydro-1-benzazepin-4-one.

Molecular Properties

Compound Name8-bromo-2-(3-methylphenyl)-3,5-dihydro-1-benzazepin-4-one
PubChem CID58396152
Molecular FormulaC17H14BrNO
Molecular Weight328.21 g/mol
Exact Mass327.03
IUPAC Name8-bromo-2-(3-methylphenyl)-3,5-dihydro-1-benzazepin-4-one
SMILESCc1cccc(C2=Nc3cc(Br)ccc3CC(=O)C2)c1
InChIInChI=1S/C17H14BrNO/c1-11-3-2-4-12(7-11)17-10-15(20)8-13-5-6-14(18)9-16(13)19-17/h2-7,9H,8,10H2,1H3
InChIKeyMQVXPFCTRPUYMJ-UHFFFAOYSA-N
XLogP4.39
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-2-(3-methylphenyl)-3,5-dihydro-1-benzazepin-4-one?
The IUPAC name of 8-bromo-2-(3-methylphenyl)-3,5-dihydro-1-benzazepin-4-one (CID 58396152) is 8-bromo-2-(3-methylphenyl)-3,5-dihydro-1-benzazepin-4-one.
What is the SMILES notation for 8-bromo-2-(3-methylphenyl)-3,5-dihydro-1-benzazepin-4-one?
The canonical SMILES for 8-bromo-2-(3-methylphenyl)-3,5-dihydro-1-benzazepin-4-one is Cc1cccc(C2=Nc3cc(Br)ccc3CC(=O)C2)c1.
What is the InChIKey of 8-bromo-2-(3-methylphenyl)-3,5-dihydro-1-benzazepin-4-one?
The InChIKey is MQVXPFCTRPUYMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrNO/c1-11-3-2-4-12(7-11)17-10-15(20)8-13-5-6-14(18)9-16(13)19-17/h2-7,9H,8,10H2,1H3.
What are the key properties of 8-bromo-2-(3-methylphenyl)-3,5-dihydro-1-benzazepin-4-one?
8-bromo-2-(3-methylphenyl)-3,5-dihydro-1-benzazepin-4-one has a molecular weight of 328.21 g/mol, XLogP of 4.39, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-2-(3-methylphenyl)-3,5-dihydro-1-benzazepin-4-one is sourced from PubChem (CID 58396152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).