1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone

C23H21F3N4O — CID 166232154

IUPAC1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESO=C(CN1CCc2[nH]nc(C(F)(F)F)c2C1)N1c2ccccc2CCc2ccccc21
InChIInChI=1S/C23H21F3N4O/c24-23(25,26)22-17-13-29(12-11-18(17)27-28-22)14-21(31)30-19-7-3-1-5-15(19)9-10-16-6-2-4-8-20(16)30/h1-8H,9-14H2,(H,27,28)
InChIKeyXTETXCGKUNJWAI-UHFFFAOYSA-N
MW426.44 g/mol
LogP4.25
Rot. Bonds2

About 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone

1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone (PubChem CID 166232154) has the molecular formula C23H21F3N4O and a molecular weight of 426.44 g/mol. Its IUPAC name is 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone
PubChem CID166232154
Molecular FormulaC23H21F3N4O
Molecular Weight426.44 g/mol
Exact Mass426.17
IUPAC Name1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESO=C(CN1CCc2[nH]nc(C(F)(F)F)c2C1)N1c2ccccc2CCc2ccccc21
InChIInChI=1S/C23H21F3N4O/c24-23(25,26)22-17-13-29(12-11-18(17)27-28-22)14-21(31)30-19-7-3-1-5-15(19)9-10-16-6-2-4-8-20(16)30/h1-8H,9-14H2,(H,27,28)
InChIKeyXTETXCGKUNJWAI-UHFFFAOYSA-N
XLogP4.25
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.44
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone?
The IUPAC name of 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone (CID 166232154) is 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone.
What is the SMILES notation for 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone?
The canonical SMILES for 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone is O=C(CN1CCc2[nH]nc(C(F)(F)F)c2C1)N1c2ccccc2CCc2ccccc21.
What is the InChIKey of 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone?
The InChIKey is XTETXCGKUNJWAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N4O/c24-23(25,26)22-17-13-29(12-11-18(17)27-28-22)14-21(31)30-19-7-3-1-5-15(19)9-10-16-6-2-4-8-20(16)30/h1-8H,9-14H2,(H,27,28).
What are the key properties of 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone?
1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone has a molecular weight of 426.44 g/mol, XLogP of 4.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 166232154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).