3-phenyl-3,3a,5,10-tetrahydro-2H-pyrrolo[2,3-b][1]benzazepin-4-one

C18H16N2O — CID 58396151

IUPAC3-phenyl-3,3a,5,10-tetrahydro-2H-pyrrolo[2,3-b][1]benzazepin-4-one
SMILESO=C1Cc2ccccc2NC2=NCC(c3ccccc3)C12
InChIInChI=1S/C18H16N2O/c21-16-10-13-8-4-5-9-15(13)20-18-17(16)14(11-19-18)12-6-2-1-3-7-12/h1-9,14,17H,10-11H2,(H,19,20)
InChIKeyPTFFFOLVRQPJSL-UHFFFAOYSA-N
MW276.34 g/mol
LogP3.04
Rot. Bonds1

About 3-phenyl-3,3a,5,10-tetrahydro-2H-pyrrolo[2,3-b][1]benzazepin-4-one

3-phenyl-3,3a,5,10-tetrahydro-2H-pyrrolo[2,3-b][1]benzazepin-4-one (PubChem CID 58396151) has the molecular formula C18H16N2O and a molecular weight of 276.34 g/mol. Its IUPAC name is 3-phenyl-3,3a,5,10-tetrahydro-2H-pyrrolo[2,3-b][1]benzazepin-4-one.

Molecular Properties

Compound Name3-phenyl-3,3a,5,10-tetrahydro-2H-pyrrolo[2,3-b][1]benzazepin-4-one
PubChem CID58396151
Molecular FormulaC18H16N2O
Molecular Weight276.34 g/mol
Exact Mass276.13
IUPAC Name3-phenyl-3,3a,5,10-tetrahydro-2H-pyrrolo[2,3-b][1]benzazepin-4-one
SMILESO=C1Cc2ccccc2NC2=NCC(c3ccccc3)C12
InChIInChI=1S/C18H16N2O/c21-16-10-13-8-4-5-9-15(13)20-18-17(16)14(11-19-18)12-6-2-1-3-7-12/h1-9,14,17H,10-11H2,(H,19,20)
InChIKeyPTFFFOLVRQPJSL-UHFFFAOYSA-N
XLogP3.04
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-3,3a,5,10-tetrahydro-2H-pyrrolo[2,3-b][1]benzazepin-4-one?
The IUPAC name of 3-phenyl-3,3a,5,10-tetrahydro-2H-pyrrolo[2,3-b][1]benzazepin-4-one (CID 58396151) is 3-phenyl-3,3a,5,10-tetrahydro-2H-pyrrolo[2,3-b][1]benzazepin-4-one.
What is the SMILES notation for 3-phenyl-3,3a,5,10-tetrahydro-2H-pyrrolo[2,3-b][1]benzazepin-4-one?
The canonical SMILES for 3-phenyl-3,3a,5,10-tetrahydro-2H-pyrrolo[2,3-b][1]benzazepin-4-one is O=C1Cc2ccccc2NC2=NCC(c3ccccc3)C12.
What is the InChIKey of 3-phenyl-3,3a,5,10-tetrahydro-2H-pyrrolo[2,3-b][1]benzazepin-4-one?
The InChIKey is PTFFFOLVRQPJSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O/c21-16-10-13-8-4-5-9-15(13)20-18-17(16)14(11-19-18)12-6-2-1-3-7-12/h1-9,14,17H,10-11H2,(H,19,20).
What are the key properties of 3-phenyl-3,3a,5,10-tetrahydro-2H-pyrrolo[2,3-b][1]benzazepin-4-one?
3-phenyl-3,3a,5,10-tetrahydro-2H-pyrrolo[2,3-b][1]benzazepin-4-one has a molecular weight of 276.34 g/mol, XLogP of 3.04, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-3,3a,5,10-tetrahydro-2H-pyrrolo[2,3-b][1]benzazepin-4-one is sourced from PubChem (CID 58396151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).