1-[8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]-N,N-dimethylmethanamine

C25H30ClN5O — CID 150156308

IUPAC1-[8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]-N,N-dimethylmethanamine
SMILESCN(C)CC1Cc2cc(Cl)ccc2-n2c(nnc2C2CCC(Oc3ccccn3)CC2)C1
InChIInChI=1S/C25H30ClN5O/c1-30(2)16-17-13-19-15-20(26)8-11-22(19)31-23(14-17)28-29-25(31)18-6-9-21(10-7-18)32-24-5-3-4-12-27-24/h3-5,8,11-12,15,17-18,21H,6-7,9-10,13-14,16H2,1-2H3
InChIKeyFGHQAYVZDTUTCS-UHFFFAOYSA-N
MW452.00 g/mol
LogP4.70
Rot. Bonds5

About 1-[8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]-N,N-dimethylmethanamine

1-[8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]-N,N-dimethylmethanamine (PubChem CID 150156308) has the molecular formula C25H30ClN5O and a molecular weight of 452.00 g/mol. Its IUPAC name is 1-[8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]-N,N-dimethylmethanamine
PubChem CID150156308
Molecular FormulaC25H30ClN5O
Molecular Weight452.00 g/mol
Exact Mass451.21
IUPAC Name1-[8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]-N,N-dimethylmethanamine
SMILESCN(C)CC1Cc2cc(Cl)ccc2-n2c(nnc2C2CCC(Oc3ccccn3)CC2)C1
InChIInChI=1S/C25H30ClN5O/c1-30(2)16-17-13-19-15-20(26)8-11-22(19)31-23(14-17)28-29-25(31)18-6-9-21(10-7-18)32-24-5-3-4-12-27-24/h3-5,8,11-12,15,17-18,21H,6-7,9-10,13-14,16H2,1-2H3
InChIKeyFGHQAYVZDTUTCS-UHFFFAOYSA-N
XLogP4.70
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.00
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]-N,N-dimethylmethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]-N,N-dimethylmethanamine (CID 150156308) is 1-[8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]-N,N-dimethylmethanamine is CN(C)CC1Cc2cc(Cl)ccc2-n2c(nnc2C2CCC(Oc3ccccn3)CC2)C1.
What is the InChIKey of 1-[8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]-N,N-dimethylmethanamine?
The InChIKey is FGHQAYVZDTUTCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN5O/c1-30(2)16-17-13-19-15-20(26)8-11-22(19)31-23(14-17)28-29-25(31)18-6-9-21(10-7-18)32-24-5-3-4-12-27-24/h3-5,8,11-12,15,17-18,21H,6-7,9-10,13-14,16H2,1-2H3.
What are the key properties of 1-[8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]-N,N-dimethylmethanamine?
1-[8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]-N,N-dimethylmethanamine has a molecular weight of 452.00 g/mol, XLogP of 4.70, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]-N,N-dimethylmethanamine is sourced from PubChem (CID 150156308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).