1'-(8-chloro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-1-yl)spiro[1H-2-benzofuran-3,4'-piperidine]

C23H21ClN4O — CID 175712191

IUPAC1'-(8-chloro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-1-yl)spiro[1H-2-benzofuran-3,4'-piperidine]
SMILESClc1ccc2c(c1)C=CCc1nnc(N3CCC4(CC3)OCc3ccccc34)n1-2
InChIInChI=1S/C23H21ClN4O/c24-18-8-9-20-16(14-18)5-3-7-21-25-26-22(28(20)21)27-12-10-23(11-13-27)19-6-2-1-4-17(19)15-29-23/h1-6,8-9,14H,7,10-13,15H2
InChIKeyNFFYWQIRQCOLKB-UHFFFAOYSA-N
MW404.90 g/mol
LogP4.52
Rot. Bonds1

About 1'-(8-chloro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-1-yl)spiro[1H-2-benzofuran-3,4'-piperidine]

1'-(8-chloro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-1-yl)spiro[1H-2-benzofuran-3,4'-piperidine] (PubChem CID 175712191) has the molecular formula C23H21ClN4O and a molecular weight of 404.90 g/mol. Its IUPAC name is 1'-(8-chloro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-1-yl)spiro[1H-2-benzofuran-3,4'-piperidine].

Molecular Properties

Compound Name1'-(8-chloro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-1-yl)spiro[1H-2-benzofuran-3,4'-piperidine]
PubChem CID175712191
Molecular FormulaC23H21ClN4O
Molecular Weight404.90 g/mol
Exact Mass404.14
IUPAC Name1'-(8-chloro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-1-yl)spiro[1H-2-benzofuran-3,4'-piperidine]
SMILESClc1ccc2c(c1)C=CCc1nnc(N3CCC4(CC3)OCc3ccccc34)n1-2
InChIInChI=1S/C23H21ClN4O/c24-18-8-9-20-16(14-18)5-3-7-21-25-26-22(28(20)21)27-12-10-23(11-13-27)19-6-2-1-4-17(19)15-29-23/h1-6,8-9,14H,7,10-13,15H2
InChIKeyNFFYWQIRQCOLKB-UHFFFAOYSA-N
XLogP4.52
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.90
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1'-(8-chloro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-1-yl)spiro[1H-2-benzofuran-3,4'-piperidine]?
The IUPAC name of 1'-(8-chloro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-1-yl)spiro[1H-2-benzofuran-3,4'-piperidine] (CID 175712191) is 1'-(8-chloro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-1-yl)spiro[1H-2-benzofuran-3,4'-piperidine].
What is the SMILES notation for 1'-(8-chloro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-1-yl)spiro[1H-2-benzofuran-3,4'-piperidine]?
The canonical SMILES for 1'-(8-chloro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-1-yl)spiro[1H-2-benzofuran-3,4'-piperidine] is Clc1ccc2c(c1)C=CCc1nnc(N3CCC4(CC3)OCc3ccccc34)n1-2.
What is the InChIKey of 1'-(8-chloro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-1-yl)spiro[1H-2-benzofuran-3,4'-piperidine]?
The InChIKey is NFFYWQIRQCOLKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O/c24-18-8-9-20-16(14-18)5-3-7-21-25-26-22(28(20)21)27-12-10-23(11-13-27)19-6-2-1-4-17(19)15-29-23/h1-6,8-9,14H,7,10-13,15H2.
What are the key properties of 1'-(8-chloro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-1-yl)spiro[1H-2-benzofuran-3,4'-piperidine]?
1'-(8-chloro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-1-yl)spiro[1H-2-benzofuran-3,4'-piperidine] has a molecular weight of 404.90 g/mol, XLogP of 4.52, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(8-chloro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-1-yl)spiro[1H-2-benzofuran-3,4'-piperidine] is sourced from PubChem (CID 175712191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).