1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-3,4-dihydro-2H-1-benzazepin-5-one

C16H18BrN3O — CID 114336828

IUPAC1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-3,4-dihydro-2H-1-benzazepin-5-one
SMILESCc1nn(C)c(CN2CCCC(=O)c3ccccc32)c1Br
InChIInChI=1S/C16H18BrN3O/c1-11-16(17)14(19(2)18-11)10-20-9-5-8-15(21)12-6-3-4-7-13(12)20/h3-4,6-7H,5,8-10H2,1-2H3
InChIKeyLYKZEWZMDVOUTG-UHFFFAOYSA-N
MW348.24 g/mol
LogP3.47
Rot. Bonds2

About 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-3,4-dihydro-2H-1-benzazepin-5-one

1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-3,4-dihydro-2H-1-benzazepin-5-one (PubChem CID 114336828) has the molecular formula C16H18BrN3O and a molecular weight of 348.24 g/mol. Its IUPAC name is 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-3,4-dihydro-2H-1-benzazepin-5-one.

Molecular Properties

Compound Name1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-3,4-dihydro-2H-1-benzazepin-5-one
PubChem CID114336828
Molecular FormulaC16H18BrN3O
Molecular Weight348.24 g/mol
Exact Mass347.06
IUPAC Name1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-3,4-dihydro-2H-1-benzazepin-5-one
SMILESCc1nn(C)c(CN2CCCC(=O)c3ccccc32)c1Br
InChIInChI=1S/C16H18BrN3O/c1-11-16(17)14(19(2)18-11)10-20-9-5-8-15(21)12-6-3-4-7-13(12)20/h3-4,6-7H,5,8-10H2,1-2H3
InChIKeyLYKZEWZMDVOUTG-UHFFFAOYSA-N
XLogP3.47
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.24
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-3,4-dihydro-2H-1-benzazepin-5-one?
The IUPAC name of 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-3,4-dihydro-2H-1-benzazepin-5-one (CID 114336828) is 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-3,4-dihydro-2H-1-benzazepin-5-one.
What is the SMILES notation for 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-3,4-dihydro-2H-1-benzazepin-5-one?
The canonical SMILES for 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-3,4-dihydro-2H-1-benzazepin-5-one is Cc1nn(C)c(CN2CCCC(=O)c3ccccc32)c1Br.
What is the InChIKey of 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-3,4-dihydro-2H-1-benzazepin-5-one?
The InChIKey is LYKZEWZMDVOUTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3O/c1-11-16(17)14(19(2)18-11)10-20-9-5-8-15(21)12-6-3-4-7-13(12)20/h3-4,6-7H,5,8-10H2,1-2H3.
What are the key properties of 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-3,4-dihydro-2H-1-benzazepin-5-one?
1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-3,4-dihydro-2H-1-benzazepin-5-one has a molecular weight of 348.24 g/mol, XLogP of 3.47, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-3,4-dihydro-2H-1-benzazepin-5-one is sourced from PubChem (CID 114336828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).