3-(hex-5-ynylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one

C16H20N2O — CID 106211618

IUPAC3-(hex-5-ynylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESC#CCCCCNC1CCc2ccccc2NC1=O
InChIInChI=1S/C16H20N2O/c1-2-3-4-7-12-17-15-11-10-13-8-5-6-9-14(13)18-16(15)19/h1,5-6,8-9,15,17H,3-4,7,10-12H2,(H,18,19)
InChIKeyKYGLWBJDIYKDFE-UHFFFAOYSA-N
MW256.35 g/mol
LogP2.33
Rot. Bonds5

About 3-(hex-5-ynylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one

3-(hex-5-ynylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one (PubChem CID 106211618) has the molecular formula C16H20N2O and a molecular weight of 256.35 g/mol. Its IUPAC name is 3-(hex-5-ynylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one.

Molecular Properties

Compound Name3-(hex-5-ynylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one
PubChem CID106211618
Molecular FormulaC16H20N2O
Molecular Weight256.35 g/mol
Exact Mass256.16
IUPAC Name3-(hex-5-ynylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESC#CCCCCNC1CCc2ccccc2NC1=O
InChIInChI=1S/C16H20N2O/c1-2-3-4-7-12-17-15-11-10-13-8-5-6-9-14(13)18-16(15)19/h1,5-6,8-9,15,17H,3-4,7,10-12H2,(H,18,19)
InChIKeyKYGLWBJDIYKDFE-UHFFFAOYSA-N
XLogP2.33
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(hex-5-ynylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The IUPAC name of 3-(hex-5-ynylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one (CID 106211618) is 3-(hex-5-ynylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one.
What is the SMILES notation for 3-(hex-5-ynylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The canonical SMILES for 3-(hex-5-ynylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one is C#CCCCCNC1CCc2ccccc2NC1=O.
What is the InChIKey of 3-(hex-5-ynylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The InChIKey is KYGLWBJDIYKDFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O/c1-2-3-4-7-12-17-15-11-10-13-8-5-6-9-14(13)18-16(15)19/h1,5-6,8-9,15,17H,3-4,7,10-12H2,(H,18,19).
What are the key properties of 3-(hex-5-ynylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
3-(hex-5-ynylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one has a molecular weight of 256.35 g/mol, XLogP of 2.33, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hex-5-ynylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one is sourced from PubChem (CID 106211618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).