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

C24H28ClN5O — CID 154638650

IUPAC8-chloro-N,N-dimethyl-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-amine
SMILESCN(C)C1Cc2cc(Cl)ccc2-n2c(nnc2C2CCC(Oc3ccccn3)CC2)C1
InChIInChI=1S/C24H28ClN5O/c1-29(2)19-14-17-13-18(25)8-11-21(17)30-22(15-19)27-28-24(30)16-6-9-20(10-7-16)31-23-5-3-4-12-26-23/h3-5,8,11-13,16,19-20H,6-7,9-10,14-15H2,1-2H3
InChIKeyHHBVOCULECNODA-UHFFFAOYSA-N
MW437.98 g/mol
LogP4.45
Rot. Bonds4

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

8-chloro-N,N-dimethyl-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-amine (PubChem CID 154638650) has the molecular formula C24H28ClN5O and a molecular weight of 437.98 g/mol. Its IUPAC name is 8-chloro-N,N-dimethyl-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-amine.

Molecular Properties

Compound Name8-chloro-N,N-dimethyl-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-amine
PubChem CID154638650
Molecular FormulaC24H28ClN5O
Molecular Weight437.98 g/mol
Exact Mass437.20
IUPAC Name8-chloro-N,N-dimethyl-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-amine
SMILESCN(C)C1Cc2cc(Cl)ccc2-n2c(nnc2C2CCC(Oc3ccccn3)CC2)C1
InChIInChI=1S/C24H28ClN5O/c1-29(2)19-14-17-13-18(25)8-11-21(17)30-22(15-19)27-28-24(30)16-6-9-20(10-7-16)31-23-5-3-4-12-26-23/h3-5,8,11-13,16,19-20H,6-7,9-10,14-15H2,1-2H3
InChIKeyHHBVOCULECNODA-UHFFFAOYSA-N
XLogP4.45
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.98
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 8-chloro-N,N-dimethyl-1-(4-pyridin-2-yloxycyclohexyl)-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-(4-pyridin-2-yloxycyclohexyl)-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-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-amine (CID 154638650) is 8-chloro-N,N-dimethyl-1-(4-pyridin-2-yloxycyclohexyl)-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-(4-pyridin-2-yloxycyclohexyl)-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-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-amine is CN(C)C1Cc2cc(Cl)ccc2-n2c(nnc2C2CCC(Oc3ccccn3)CC2)C1.
What is the InChIKey of 8-chloro-N,N-dimethyl-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-amine?
The InChIKey is HHBVOCULECNODA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN5O/c1-29(2)19-14-17-13-18(25)8-11-21(17)30-22(15-19)27-28-24(30)16-6-9-20(10-7-16)31-23-5-3-4-12-26-23/h3-5,8,11-13,16,19-20H,6-7,9-10,14-15H2,1-2H3.
What are the key properties of 8-chloro-N,N-dimethyl-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-amine?
8-chloro-N,N-dimethyl-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-amine has a molecular weight of 437.98 g/mol, XLogP of 4.45, 4 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-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-amine is sourced from PubChem (CID 154638650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).