5,6-dihydrobenzo[b][1]benzazepin-11-yl-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methanone

C28H21N3OS — CID 2308244

IUPAC5,6-dihydrobenzo[b][1]benzazepin-11-yl-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methanone
SMILESO=C(c1cn(-c2ccccc2)nc1-c1cccs1)N1c2ccccc2CCc2ccccc21
InChIInChI=1S/C28H21N3OS/c32-28(31-24-13-6-4-9-20(24)16-17-21-10-5-7-14-25(21)31)23-19-30(22-11-2-1-3-12-22)29-27(23)26-15-8-18-33-26/h1-15,18-19H,16-17H2
InChIKeyPJMIVKRGOSIONM-UHFFFAOYSA-N
MW447.56 g/mol
LogP6.68
Rot. Bonds3

About 5,6-dihydrobenzo[b][1]benzazepin-11-yl-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methanone

5,6-dihydrobenzo[b][1]benzazepin-11-yl-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methanone (PubChem CID 2308244) has the molecular formula C28H21N3OS and a molecular weight of 447.56 g/mol. Its IUPAC name is 5,6-dihydrobenzo[b][1]benzazepin-11-yl-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name5,6-dihydrobenzo[b][1]benzazepin-11-yl-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methanone
PubChem CID2308244
Molecular FormulaC28H21N3OS
Molecular Weight447.56 g/mol
Exact Mass447.14
IUPAC Name5,6-dihydrobenzo[b][1]benzazepin-11-yl-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methanone
SMILESO=C(c1cn(-c2ccccc2)nc1-c1cccs1)N1c2ccccc2CCc2ccccc21
InChIInChI=1S/C28H21N3OS/c32-28(31-24-13-6-4-9-20(24)16-17-21-10-5-7-14-25(21)31)23-19-30(22-11-2-1-3-12-22)29-27(23)26-15-8-18-33-26/h1-15,18-19H,16-17H2
InChIKeyPJMIVKRGOSIONM-UHFFFAOYSA-N
XLogP6.68
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.56
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5,6-dihydrobenzo[b][1]benzazepin-11-yl-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methanone?
The IUPAC name of 5,6-dihydrobenzo[b][1]benzazepin-11-yl-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methanone (CID 2308244) is 5,6-dihydrobenzo[b][1]benzazepin-11-yl-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methanone.
What is the SMILES notation for 5,6-dihydrobenzo[b][1]benzazepin-11-yl-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methanone?
The canonical SMILES for 5,6-dihydrobenzo[b][1]benzazepin-11-yl-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methanone is O=C(c1cn(-c2ccccc2)nc1-c1cccs1)N1c2ccccc2CCc2ccccc21.
What is the InChIKey of 5,6-dihydrobenzo[b][1]benzazepin-11-yl-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methanone?
The InChIKey is PJMIVKRGOSIONM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21N3OS/c32-28(31-24-13-6-4-9-20(24)16-17-21-10-5-7-14-25(21)31)23-19-30(22-11-2-1-3-12-22)29-27(23)26-15-8-18-33-26/h1-15,18-19H,16-17H2.
What are the key properties of 5,6-dihydrobenzo[b][1]benzazepin-11-yl-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methanone?
5,6-dihydrobenzo[b][1]benzazepin-11-yl-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methanone has a molecular weight of 447.56 g/mol, XLogP of 6.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dihydrobenzo[b][1]benzazepin-11-yl-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methanone is sourced from PubChem (CID 2308244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).