7-[bromo-(4-methylphenyl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one

C18H18BrNO — CID 61096772

IUPAC7-[bromo-(4-methylphenyl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESCc1ccc(C(Br)c2ccc3c(c2)CCCC(=O)N3)cc1
InChIInChI=1S/C18H18BrNO/c1-12-5-7-13(8-6-12)18(19)15-9-10-16-14(11-15)3-2-4-17(21)20-16/h5-11,18H,2-4H2,1H3,(H,20,21)
InChIKeyMKCXVSXMRGCFEB-UHFFFAOYSA-N
MW344.25 g/mol
LogP4.75
Rot. Bonds2

About 7-[bromo-(4-methylphenyl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one

7-[bromo-(4-methylphenyl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one (PubChem CID 61096772) has the molecular formula C18H18BrNO and a molecular weight of 344.25 g/mol. Its IUPAC name is 7-[bromo-(4-methylphenyl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one.

Molecular Properties

Compound Name7-[bromo-(4-methylphenyl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
PubChem CID61096772
Molecular FormulaC18H18BrNO
Molecular Weight344.25 g/mol
Exact Mass343.06
IUPAC Name7-[bromo-(4-methylphenyl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESCc1ccc(C(Br)c2ccc3c(c2)CCCC(=O)N3)cc1
InChIInChI=1S/C18H18BrNO/c1-12-5-7-13(8-6-12)18(19)15-9-10-16-14(11-15)3-2-4-17(21)20-16/h5-11,18H,2-4H2,1H3,(H,20,21)
InChIKeyMKCXVSXMRGCFEB-UHFFFAOYSA-N
XLogP4.75
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.25
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

7-(1-bromopropyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 61098978
7-[bromo-(3-iodophenyl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 63442904
7-[(1R)-1-aminoethyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 82759360
7-[bromo-(2-iodophenyl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 61096575
5-[bromo(2,3-dihydro-1H-inden-5-yl)methyl]-1,3-dihydroindol-2-one
CID 61098131
6-[bromo-(4-ethylphenyl)methyl]-3,4-dihydro-1H-quinolin-2-one
CID 61096921
6-[bromo-(4-methylsulfanylphenyl)methyl]-3,4-dihydro-1H-quinolin-2-one
CID 79211839
6-[bromo-(4-methoxyphenyl)methyl]-3,4-dihydro-1H-quinolin-2-one
CID 61098117
6-[bromo-(3,5-dibromophenyl)methyl]-3,4-dihydro-1H-quinolin-2-one
CID 107980890
7-(1-chloro-2,2-dimethylbutyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 62678275
6-[bromo-(5-methylthiophen-2-yl)methyl]-3,4-dihydro-1H-quinolin-2-one
CID 61096318
7-(1-chlorobutyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 61086465

Frequently Asked Questions

What is the IUPAC name of 7-[bromo-(4-methylphenyl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The IUPAC name of 7-[bromo-(4-methylphenyl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one (CID 61096772) is 7-[bromo-(4-methylphenyl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one.
What is the SMILES notation for 7-[bromo-(4-methylphenyl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The canonical SMILES for 7-[bromo-(4-methylphenyl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one is Cc1ccc(C(Br)c2ccc3c(c2)CCCC(=O)N3)cc1.
What is the InChIKey of 7-[bromo-(4-methylphenyl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The InChIKey is MKCXVSXMRGCFEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrNO/c1-12-5-7-13(8-6-12)18(19)15-9-10-16-14(11-15)3-2-4-17(21)20-16/h5-11,18H,2-4H2,1H3,(H,20,21).
What are the key properties of 7-[bromo-(4-methylphenyl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
7-[bromo-(4-methylphenyl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one has a molecular weight of 344.25 g/mol, XLogP of 4.75, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[bromo-(4-methylphenyl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one is sourced from PubChem (CID 61096772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).