6-[2-(2-methylpyrazol-3-yl)ethoxy]-1,3,4,5-tetrahydro-1-benzazepin-2-one

C16H19N3O2 — CID 167970401

IUPAC6-[2-(2-methylpyrazol-3-yl)ethoxy]-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESCn1nccc1CCOc1cccc2c1CCCC(=O)N2
InChIInChI=1S/C16H19N3O2/c1-19-12(8-10-17-19)9-11-21-15-6-3-5-14-13(15)4-2-7-16(20)18-14/h3,5-6,8,10H,2,4,7,9,11H2,1H3,(H,18,20)
InChIKeyRJDFDPLCHKBYKW-UHFFFAOYSA-N
MW285.35 g/mol
LogP2.32
Rot. Bonds4

About 6-[2-(2-methylpyrazol-3-yl)ethoxy]-1,3,4,5-tetrahydro-1-benzazepin-2-one

6-[2-(2-methylpyrazol-3-yl)ethoxy]-1,3,4,5-tetrahydro-1-benzazepin-2-one (PubChem CID 167970401) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is 6-[2-(2-methylpyrazol-3-yl)ethoxy]-1,3,4,5-tetrahydro-1-benzazepin-2-one.

Molecular Properties

Compound Name6-[2-(2-methylpyrazol-3-yl)ethoxy]-1,3,4,5-tetrahydro-1-benzazepin-2-one
PubChem CID167970401
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Name6-[2-(2-methylpyrazol-3-yl)ethoxy]-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESCn1nccc1CCOc1cccc2c1CCCC(=O)N2
InChIInChI=1S/C16H19N3O2/c1-19-12(8-10-17-19)9-11-21-15-6-3-5-14-13(15)4-2-7-16(20)18-14/h3,5-6,8,10H,2,4,7,9,11H2,1H3,(H,18,20)
InChIKeyRJDFDPLCHKBYKW-UHFFFAOYSA-N
XLogP2.32
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(2-methylpyrazol-3-yl)ethoxy]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The IUPAC name of 6-[2-(2-methylpyrazol-3-yl)ethoxy]-1,3,4,5-tetrahydro-1-benzazepin-2-one (CID 167970401) is 6-[2-(2-methylpyrazol-3-yl)ethoxy]-1,3,4,5-tetrahydro-1-benzazepin-2-one.
What is the SMILES notation for 6-[2-(2-methylpyrazol-3-yl)ethoxy]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The canonical SMILES for 6-[2-(2-methylpyrazol-3-yl)ethoxy]-1,3,4,5-tetrahydro-1-benzazepin-2-one is Cn1nccc1CCOc1cccc2c1CCCC(=O)N2.
What is the InChIKey of 6-[2-(2-methylpyrazol-3-yl)ethoxy]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The InChIKey is RJDFDPLCHKBYKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-19-12(8-10-17-19)9-11-21-15-6-3-5-14-13(15)4-2-7-16(20)18-14/h3,5-6,8,10H,2,4,7,9,11H2,1H3,(H,18,20).
What are the key properties of 6-[2-(2-methylpyrazol-3-yl)ethoxy]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
6-[2-(2-methylpyrazol-3-yl)ethoxy]-1,3,4,5-tetrahydro-1-benzazepin-2-one has a molecular weight of 285.35 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(2-methylpyrazol-3-yl)ethoxy]-1,3,4,5-tetrahydro-1-benzazepin-2-one is sourced from PubChem (CID 167970401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).