(6R)-N-(4-chlorophenyl)-1-methyl-8-(1-methylpyrazol-4-yl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine

C22H21ClN6 — CID 139035062

IUPAC(6R)-N-(4-chlorophenyl)-1-methyl-8-(1-methylpyrazol-4-yl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine
SMILESCc1nnc2n1-c1ccc(-c3cnn(C)c3)cc1[C@H](Nc1ccc(Cl)cc1)CC2
InChIInChI=1S/C22H21ClN6/c1-14-26-27-22-10-8-20(25-18-6-4-17(23)5-7-18)19-11-15(3-9-21(19)29(14)22)16-12-24-28(2)13-16/h3-7,9,11-13,20,25H,8,10H2,1-2H3/t20-/m1/s1
InChIKeyMDRXOFSNECSECW-HXUWFJFHSA-N
MW404.91 g/mol
LogP4.73
Rot. Bonds3

About (6R)-N-(4-chlorophenyl)-1-methyl-8-(1-methylpyrazol-4-yl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine

(6R)-N-(4-chlorophenyl)-1-methyl-8-(1-methylpyrazol-4-yl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine (PubChem CID 139035062) has the molecular formula C22H21ClN6 and a molecular weight of 404.91 g/mol. Its IUPAC name is (6R)-N-(4-chlorophenyl)-1-methyl-8-(1-methylpyrazol-4-yl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine.

Molecular Properties

Compound Name(6R)-N-(4-chlorophenyl)-1-methyl-8-(1-methylpyrazol-4-yl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine
PubChem CID139035062
Molecular FormulaC22H21ClN6
Molecular Weight404.91 g/mol
Exact Mass404.15
IUPAC Name(6R)-N-(4-chlorophenyl)-1-methyl-8-(1-methylpyrazol-4-yl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine
SMILESCc1nnc2n1-c1ccc(-c3cnn(C)c3)cc1[C@H](Nc1ccc(Cl)cc1)CC2
InChIInChI=1S/C22H21ClN6/c1-14-26-27-22-10-8-20(25-18-6-4-17(23)5-7-18)19-11-15(3-9-21(19)29(14)22)16-12-24-28(2)13-16/h3-7,9,11-13,20,25H,8,10H2,1-2H3/t20-/m1/s1
InChIKeyMDRXOFSNECSECW-HXUWFJFHSA-N
XLogP4.73
TPSA60.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.91
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (6R)-N-(4-chlorophenyl)-1-methyl-8-(1-methylpyrazol-4-yl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6R)-N-(4-chlorophenyl)-1-methyl-8-(1-methylpyrazol-4-yl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine?
The IUPAC name of (6R)-N-(4-chlorophenyl)-1-methyl-8-(1-methylpyrazol-4-yl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine (CID 139035062) is (6R)-N-(4-chlorophenyl)-1-methyl-8-(1-methylpyrazol-4-yl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine.
What is the SMILES notation for (6R)-N-(4-chlorophenyl)-1-methyl-8-(1-methylpyrazol-4-yl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine?
The canonical SMILES for (6R)-N-(4-chlorophenyl)-1-methyl-8-(1-methylpyrazol-4-yl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine is Cc1nnc2n1-c1ccc(-c3cnn(C)c3)cc1[C@H](Nc1ccc(Cl)cc1)CC2.
What is the InChIKey of (6R)-N-(4-chlorophenyl)-1-methyl-8-(1-methylpyrazol-4-yl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine?
The InChIKey is MDRXOFSNECSECW-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H21ClN6/c1-14-26-27-22-10-8-20(25-18-6-4-17(23)5-7-18)19-11-15(3-9-21(19)29(14)22)16-12-24-28(2)13-16/h3-7,9,11-13,20,25H,8,10H2,1-2H3/t20-/m1/s1.
What are the key properties of (6R)-N-(4-chlorophenyl)-1-methyl-8-(1-methylpyrazol-4-yl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine?
(6R)-N-(4-chlorophenyl)-1-methyl-8-(1-methylpyrazol-4-yl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine has a molecular weight of 404.91 g/mol, XLogP of 4.73, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-N-(4-chlorophenyl)-1-methyl-8-(1-methylpyrazol-4-yl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine is sourced from PubChem (CID 139035062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).