(3-bromo-5-methylphenyl)-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone

C18H18BrNO — CID 104852751

IUPAC(3-bromo-5-methylphenyl)-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone
SMILESCc1cc(Br)cc(C(=O)N2CCc3ccccc3CC2)c1
InChIInChI=1S/C18H18BrNO/c1-13-10-16(12-17(19)11-13)18(21)20-8-6-14-4-2-3-5-15(14)7-9-20/h2-5,10-12H,6-9H2,1H3
InChIKeyXSDDGIXUAJLZOF-UHFFFAOYSA-N
MW344.25 g/mol
LogP4.00
Rot. Bonds1

About (3-bromo-5-methylphenyl)-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone

(3-bromo-5-methylphenyl)-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone (PubChem CID 104852751) has the molecular formula C18H18BrNO and a molecular weight of 344.25 g/mol. Its IUPAC name is (3-bromo-5-methylphenyl)-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone.

Molecular Properties

Compound Name(3-bromo-5-methylphenyl)-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone
PubChem CID104852751
Molecular FormulaC18H18BrNO
Molecular Weight344.25 g/mol
Exact Mass343.06
IUPAC Name(3-bromo-5-methylphenyl)-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone
SMILESCc1cc(Br)cc(C(=O)N2CCc3ccccc3CC2)c1
InChIInChI=1S/C18H18BrNO/c1-13-10-16(12-17(19)11-13)18(21)20-8-6-14-4-2-3-5-15(14)7-9-20/h2-5,10-12H,6-9H2,1H3
InChIKeyXSDDGIXUAJLZOF-UHFFFAOYSA-N
XLogP4.00
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.25
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-methylbenzenesulfonamide
CID 110678059
(3-bromo-5-methylphenyl)-(2-methyl-2,3-dihydroindol-1-yl)methanone
CID 104851784
(3-bromo-5-methylphenyl)-(4-ethoxypiperidin-1-yl)methanone
CID 113460719
1-(3-bromo-5-methylbenzoyl)piperidine-4-carbothioamide
CID 104851586
(5-amino-1,3-dihydroisoindol-2-yl)-(3-bromo-5-methylphenyl)methanone
CID 104850614
(3-bromo-5-methylphenyl)-(2,3-dihydro-1H-inden-2-yl)methanone
CID 106893022
3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(3,5-dimethylphenyl)benzamide
CID 109055346
(4-amino-2,3-dihydroindol-1-yl)-(3-bromo-5-methylphenyl)methanone
CID 104850612
(3-bromophenyl)-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]methanone
CID 38462694
(2-amino-4-bromophenyl)-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone
CID 79706736
(3-bromo-5-methylphenyl)-(3-hydroxy-3-methylpiperidin-1-yl)methanone
CID 113463392
1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
CID 19375487

Frequently Asked Questions

What is the IUPAC name of (3-bromo-5-methylphenyl)-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone?
The IUPAC name of (3-bromo-5-methylphenyl)-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone (CID 104852751) is (3-bromo-5-methylphenyl)-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone.
What is the SMILES notation for (3-bromo-5-methylphenyl)-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone?
The canonical SMILES for (3-bromo-5-methylphenyl)-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone is Cc1cc(Br)cc(C(=O)N2CCc3ccccc3CC2)c1.
What is the InChIKey of (3-bromo-5-methylphenyl)-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone?
The InChIKey is XSDDGIXUAJLZOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrNO/c1-13-10-16(12-17(19)11-13)18(21)20-8-6-14-4-2-3-5-15(14)7-9-20/h2-5,10-12H,6-9H2,1H3.
What are the key properties of (3-bromo-5-methylphenyl)-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone?
(3-bromo-5-methylphenyl)-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone has a molecular weight of 344.25 g/mol, XLogP of 4.00, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-5-methylphenyl)-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone is sourced from PubChem (CID 104852751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).