6-[4-(8-chloro-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-1-yl)piperidin-1-yl]pyridine-2-carboxamide

C21H21ClN6O2 — CID 21064022

IUPAC6-[4-(8-chloro-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-1-yl)piperidin-1-yl]pyridine-2-carboxamide
SMILESNC(=O)c1cccc(N2CCC(c3nnc4n3-c3ccc(Cl)cc3COC4)CC2)n1
InChIInChI=1S/C21H21ClN6O2/c22-15-4-5-17-14(10-15)11-30-12-19-25-26-21(28(17)19)13-6-8-27(9-7-13)18-3-1-2-16(24-18)20(23)29/h1-5,10,13H,6-9,11-12H2,(H2,23,29)
InChIKeyNIRUSSOINDKPOF-UHFFFAOYSA-N
MW424.89 g/mol
LogP2.83
Rot. Bonds3

About 6-[4-(8-chloro-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-1-yl)piperidin-1-yl]pyridine-2-carboxamide

6-[4-(8-chloro-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-1-yl)piperidin-1-yl]pyridine-2-carboxamide (PubChem CID 21064022) has the molecular formula C21H21ClN6O2 and a molecular weight of 424.89 g/mol. Its IUPAC name is 6-[4-(8-chloro-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-1-yl)piperidin-1-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name6-[4-(8-chloro-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-1-yl)piperidin-1-yl]pyridine-2-carboxamide
PubChem CID21064022
Molecular FormulaC21H21ClN6O2
Molecular Weight424.89 g/mol
Exact Mass424.14
IUPAC Name6-[4-(8-chloro-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-1-yl)piperidin-1-yl]pyridine-2-carboxamide
SMILESNC(=O)c1cccc(N2CCC(c3nnc4n3-c3ccc(Cl)cc3COC4)CC2)n1
InChIInChI=1S/C21H21ClN6O2/c22-15-4-5-17-14(10-15)11-30-12-19-25-26-21(28(17)19)13-6-8-27(9-7-13)18-3-1-2-16(24-18)20(23)29/h1-5,10,13H,6-9,11-12H2,(H2,23,29)
InChIKeyNIRUSSOINDKPOF-UHFFFAOYSA-N
XLogP2.83
TPSA99.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.89
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-[4-(8-chloro-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-1-yl)piperidin-1-yl]pyridine-2-carboxamide 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 6-[4-(8-chloro-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-1-yl)piperidin-1-yl]pyridine-2-carboxamide?
The IUPAC name of 6-[4-(8-chloro-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-1-yl)piperidin-1-yl]pyridine-2-carboxamide (CID 21064022) is 6-[4-(8-chloro-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-1-yl)piperidin-1-yl]pyridine-2-carboxamide.
What is the SMILES notation for 6-[4-(8-chloro-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-1-yl)piperidin-1-yl]pyridine-2-carboxamide?
The canonical SMILES for 6-[4-(8-chloro-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-1-yl)piperidin-1-yl]pyridine-2-carboxamide is NC(=O)c1cccc(N2CCC(c3nnc4n3-c3ccc(Cl)cc3COC4)CC2)n1.
What is the InChIKey of 6-[4-(8-chloro-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-1-yl)piperidin-1-yl]pyridine-2-carboxamide?
The InChIKey is NIRUSSOINDKPOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN6O2/c22-15-4-5-17-14(10-15)11-30-12-19-25-26-21(28(17)19)13-6-8-27(9-7-13)18-3-1-2-16(24-18)20(23)29/h1-5,10,13H,6-9,11-12H2,(H2,23,29).
What are the key properties of 6-[4-(8-chloro-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-1-yl)piperidin-1-yl]pyridine-2-carboxamide?
6-[4-(8-chloro-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-1-yl)piperidin-1-yl]pyridine-2-carboxamide has a molecular weight of 424.89 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(8-chloro-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-1-yl)piperidin-1-yl]pyridine-2-carboxamide is sourced from PubChem (CID 21064022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).