6-(7-bromo-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)-1-methylpyridin-2-one

C17H17BrN2O2 — CID 166284955

IUPAC6-(7-bromo-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)-1-methylpyridin-2-one
SMILESCn1c(C(=O)N2CCc3ccc(Br)cc3CC2)cccc1=O
InChIInChI=1S/C17H17BrN2O2/c1-19-15(3-2-4-16(19)21)17(22)20-9-7-12-5-6-14(18)11-13(12)8-10-20/h2-6,11H,7-10H2,1H3
InChIKeyLTKNETGHVMUCLS-UHFFFAOYSA-N
MW361.24 g/mol
LogP2.39
Rot. Bonds1

About 6-(7-bromo-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)-1-methylpyridin-2-one

6-(7-bromo-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)-1-methylpyridin-2-one (PubChem CID 166284955) has the molecular formula C17H17BrN2O2 and a molecular weight of 361.24 g/mol. Its IUPAC name is 6-(7-bromo-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)-1-methylpyridin-2-one.

Molecular Properties

Compound Name6-(7-bromo-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)-1-methylpyridin-2-one
PubChem CID166284955
Molecular FormulaC17H17BrN2O2
Molecular Weight361.24 g/mol
Exact Mass360.05
IUPAC Name6-(7-bromo-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)-1-methylpyridin-2-one
SMILESCn1c(C(=O)N2CCc3ccc(Br)cc3CC2)cccc1=O
InChIInChI=1S/C17H17BrN2O2/c1-19-15(3-2-4-16(19)21)17(22)20-9-7-12-5-6-14(18)11-13(12)8-10-20/h2-6,11H,7-10H2,1H3
InChIKeyLTKNETGHVMUCLS-UHFFFAOYSA-N
XLogP2.39
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.24
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(7-bromo-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)-1-methylpyridin-2-one?
The IUPAC name of 6-(7-bromo-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)-1-methylpyridin-2-one (CID 166284955) is 6-(7-bromo-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)-1-methylpyridin-2-one.
What is the SMILES notation for 6-(7-bromo-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)-1-methylpyridin-2-one?
The canonical SMILES for 6-(7-bromo-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)-1-methylpyridin-2-one is Cn1c(C(=O)N2CCc3ccc(Br)cc3CC2)cccc1=O.
What is the InChIKey of 6-(7-bromo-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)-1-methylpyridin-2-one?
The InChIKey is LTKNETGHVMUCLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O2/c1-19-15(3-2-4-16(19)21)17(22)20-9-7-12-5-6-14(18)11-13(12)8-10-20/h2-6,11H,7-10H2,1H3.
What are the key properties of 6-(7-bromo-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)-1-methylpyridin-2-one?
6-(7-bromo-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)-1-methylpyridin-2-one has a molecular weight of 361.24 g/mol, XLogP of 2.39, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(7-bromo-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)-1-methylpyridin-2-one is sourced from PubChem (CID 166284955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).