N-(3-chlorophenyl)-1-methyl-9-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine

C24H26ClN5 — CID 155043075

IUPACN-(3-chlorophenyl)-1-methyl-9-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine
SMILESCc1nnn2c1-c1ccc(C3=CCN(C)CC3)cc1C(Nc1cccc(Cl)c1)CC2
InChIInChI=1S/C24H26ClN5/c1-16-24-21-7-6-18(17-8-11-29(2)12-9-17)14-22(21)23(10-13-30(24)28-27-16)26-20-5-3-4-19(25)15-20/h3-8,14-15,23,26H,9-13H2,1-2H3
InChIKeyURWKZZHZBYSYLR-UHFFFAOYSA-N
MW419.96 g/mol
LogP5.18
Rot. Bonds3

About N-(3-chlorophenyl)-1-methyl-9-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine

N-(3-chlorophenyl)-1-methyl-9-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine (PubChem CID 155043075) has the molecular formula C24H26ClN5 and a molecular weight of 419.96 g/mol. Its IUPAC name is N-(3-chlorophenyl)-1-methyl-9-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine.

Molecular Properties

Compound NameN-(3-chlorophenyl)-1-methyl-9-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine
PubChem CID155043075
Molecular FormulaC24H26ClN5
Molecular Weight419.96 g/mol
Exact Mass419.19
IUPAC NameN-(3-chlorophenyl)-1-methyl-9-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine
SMILESCc1nnn2c1-c1ccc(C3=CCN(C)CC3)cc1C(Nc1cccc(Cl)c1)CC2
InChIInChI=1S/C24H26ClN5/c1-16-24-21-7-6-18(17-8-11-29(2)12-9-17)14-22(21)23(10-13-30(24)28-27-16)26-20-5-3-4-19(25)15-20/h3-8,14-15,23,26H,9-13H2,1-2H3
InChIKeyURWKZZHZBYSYLR-UHFFFAOYSA-N
XLogP5.18
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.96
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(3-chlorophenyl)-1-methyl-9-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-1-methyl-9-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine?
The IUPAC name of N-(3-chlorophenyl)-1-methyl-9-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine (CID 155043075) is N-(3-chlorophenyl)-1-methyl-9-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine.
What is the SMILES notation for N-(3-chlorophenyl)-1-methyl-9-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine?
The canonical SMILES for N-(3-chlorophenyl)-1-methyl-9-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine is Cc1nnn2c1-c1ccc(C3=CCN(C)CC3)cc1C(Nc1cccc(Cl)c1)CC2.
What is the InChIKey of N-(3-chlorophenyl)-1-methyl-9-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine?
The InChIKey is URWKZZHZBYSYLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN5/c1-16-24-21-7-6-18(17-8-11-29(2)12-9-17)14-22(21)23(10-13-30(24)28-27-16)26-20-5-3-4-19(25)15-20/h3-8,14-15,23,26H,9-13H2,1-2H3.
What are the key properties of N-(3-chlorophenyl)-1-methyl-9-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine?
N-(3-chlorophenyl)-1-methyl-9-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine has a molecular weight of 419.96 g/mol, XLogP of 5.18, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-1-methyl-9-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine is sourced from PubChem (CID 155043075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).