8-chloro-N,N-dimethyl-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-amine

C25H28ClN5O — CID 154638644

IUPAC8-chloro-N,N-dimethyl-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-amine
SMILESCN(C)C1Cc2cc(Cl)ccc2-n2c(nnc2N2CCC3(CC2)OCc2ccccc23)C1
InChIInChI=1S/C25H28ClN5O/c1-29(2)20-14-18-13-19(26)7-8-22(18)31-23(15-20)27-28-24(31)30-11-9-25(10-12-30)21-6-4-3-5-17(21)16-32-25/h3-8,13,20H,9-12,14-16H2,1-2H3
InChIKeyCJYAZXOQOZQOSL-UHFFFAOYSA-N
MW449.99 g/mol
LogP3.98
Rot. Bonds2

About 8-chloro-N,N-dimethyl-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-amine

8-chloro-N,N-dimethyl-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-amine (PubChem CID 154638644) has the molecular formula C25H28ClN5O and a molecular weight of 449.99 g/mol. Its IUPAC name is 8-chloro-N,N-dimethyl-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-amine.

Molecular Properties

Compound Name8-chloro-N,N-dimethyl-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-amine
PubChem CID154638644
Molecular FormulaC25H28ClN5O
Molecular Weight449.99 g/mol
Exact Mass449.20
IUPAC Name8-chloro-N,N-dimethyl-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-amine
SMILESCN(C)C1Cc2cc(Cl)ccc2-n2c(nnc2N2CCC3(CC2)OCc2ccccc23)C1
InChIInChI=1S/C25H28ClN5O/c1-29(2)20-14-18-13-19(26)7-8-22(18)31-23(15-20)27-28-24(31)30-11-9-25(10-12-30)21-6-4-3-5-17(21)16-32-25/h3-8,13,20H,9-12,14-16H2,1-2H3
InChIKeyCJYAZXOQOZQOSL-UHFFFAOYSA-N
XLogP3.98
TPSA46.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.99
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 8-chloro-N,N-dimethyl-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-N,N-dimethyl-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-amine?
The IUPAC name of 8-chloro-N,N-dimethyl-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-amine (CID 154638644) is 8-chloro-N,N-dimethyl-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-amine.
What is the SMILES notation for 8-chloro-N,N-dimethyl-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-amine?
The canonical SMILES for 8-chloro-N,N-dimethyl-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-amine is CN(C)C1Cc2cc(Cl)ccc2-n2c(nnc2N2CCC3(CC2)OCc2ccccc23)C1.
What is the InChIKey of 8-chloro-N,N-dimethyl-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-amine?
The InChIKey is CJYAZXOQOZQOSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN5O/c1-29(2)20-14-18-13-19(26)7-8-22(18)31-23(15-20)27-28-24(31)30-11-9-25(10-12-30)21-6-4-3-5-17(21)16-32-25/h3-8,13,20H,9-12,14-16H2,1-2H3.
What are the key properties of 8-chloro-N,N-dimethyl-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-amine?
8-chloro-N,N-dimethyl-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-amine has a molecular weight of 449.99 g/mol, XLogP of 3.98, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-N,N-dimethyl-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-amine is sourced from PubChem (CID 154638644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).