2-bromo-9-methyl-8,9,10,11-tetrahydro-7H-azepino[1,2-b]isoquinolin-5-one

C15H16BrNO — CID 71112393

IUPAC2-bromo-9-methyl-8,9,10,11-tetrahydro-7H-azepino[1,2-b]isoquinolin-5-one
SMILESCC1CCc2cc3cc(Br)ccc3c(=O)n2CC1
InChIInChI=1S/C15H16BrNO/c1-10-2-4-13-9-11-8-12(16)3-5-14(11)15(18)17(13)7-6-10/h3,5,8-10H,2,4,6-7H2,1H3
InChIKeyLYBOPSQWFILQBZ-UHFFFAOYSA-N
MW306.20 g/mol
LogP3.74
Rot. Bonds

About 2-bromo-9-methyl-8,9,10,11-tetrahydro-7H-azepino[1,2-b]isoquinolin-5-one

2-bromo-9-methyl-8,9,10,11-tetrahydro-7H-azepino[1,2-b]isoquinolin-5-one (PubChem CID 71112393) has the molecular formula C15H16BrNO and a molecular weight of 306.20 g/mol. Its IUPAC name is 2-bromo-9-methyl-8,9,10,11-tetrahydro-7H-azepino[1,2-b]isoquinolin-5-one.

Molecular Properties

Compound Name2-bromo-9-methyl-8,9,10,11-tetrahydro-7H-azepino[1,2-b]isoquinolin-5-one
PubChem CID71112393
Molecular FormulaC15H16BrNO
Molecular Weight306.20 g/mol
Exact Mass305.04
IUPAC Name2-bromo-9-methyl-8,9,10,11-tetrahydro-7H-azepino[1,2-b]isoquinolin-5-one
SMILESCC1CCc2cc3cc(Br)ccc3c(=O)n2CC1
InChIInChI=1S/C15H16BrNO/c1-10-2-4-13-9-11-8-12(16)3-5-14(11)15(18)17(13)7-6-10/h3,5,8-10H,2,4,6-7H2,1H3
InChIKeyLYBOPSQWFILQBZ-UHFFFAOYSA-N
XLogP3.74
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.20
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-bromo-9-methyl-8,9,10,11-tetrahydro-7H-azepino[1,2-b]isoquinolin-5-one with MolForge

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Related Compounds

6-bromo-13-methyl-1,4,9-triazatricyclo[8.5.0.03,8]pentadeca-3(8),4,6,9-tetraen-2-one
CID 58574333
6-bromo-1,9-diazatetracyclo[8.5.0.03,8.011,13]pentadeca-3(8),4,6,9-tetraen-2-one
CID 58574280
3-bromo-8-propyl-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one
CID 58574237
8-methyl-3-(2-trimethylsilylethynyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one
CID 58574167
8-methyl-3-[(E)-2-pyridin-2-ylethenyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one
CID 58574762
1-(4-bromo-2-chlorophenyl)sulfonyl-4-methylazepane
CID 62044969
5-bromo-2-(4-methylpiperidin-1-yl)sulfonylaniline
CID 43256810
6-bromo-2-methylphthalazin-1-one
CID 71562940
(6-bromo-1-benzofuran-2-yl)-(4-methylpiperidin-1-yl)methanone
CID 84576723
[(3R)-7-bromo-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-3-yl] acetate
CID 927914
6-bromo-2-propan-2-ylisoquinolin-1-one
CID 23158301
(3-amino-6-bromo-1-benzothiophen-2-yl)-(4-methylpiperidin-1-yl)methanone
CID 114907655

Frequently Asked Questions

What is the IUPAC name of 2-bromo-9-methyl-8,9,10,11-tetrahydro-7H-azepino[1,2-b]isoquinolin-5-one?
The IUPAC name of 2-bromo-9-methyl-8,9,10,11-tetrahydro-7H-azepino[1,2-b]isoquinolin-5-one (CID 71112393) is 2-bromo-9-methyl-8,9,10,11-tetrahydro-7H-azepino[1,2-b]isoquinolin-5-one.
What is the SMILES notation for 2-bromo-9-methyl-8,9,10,11-tetrahydro-7H-azepino[1,2-b]isoquinolin-5-one?
The canonical SMILES for 2-bromo-9-methyl-8,9,10,11-tetrahydro-7H-azepino[1,2-b]isoquinolin-5-one is CC1CCc2cc3cc(Br)ccc3c(=O)n2CC1.
What is the InChIKey of 2-bromo-9-methyl-8,9,10,11-tetrahydro-7H-azepino[1,2-b]isoquinolin-5-one?
The InChIKey is LYBOPSQWFILQBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO/c1-10-2-4-13-9-11-8-12(16)3-5-14(11)15(18)17(13)7-6-10/h3,5,8-10H,2,4,6-7H2,1H3.
What are the key properties of 2-bromo-9-methyl-8,9,10,11-tetrahydro-7H-azepino[1,2-b]isoquinolin-5-one?
2-bromo-9-methyl-8,9,10,11-tetrahydro-7H-azepino[1,2-b]isoquinolin-5-one has a molecular weight of 306.20 g/mol, XLogP of 3.74, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-9-methyl-8,9,10,11-tetrahydro-7H-azepino[1,2-b]isoquinolin-5-one is sourced from PubChem (CID 71112393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).