2-[(4R)-6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]-1-(1,1-dioxo-1,3-thiazinan-3-yl)ethanone

C24H23ClN4O3S — CID 126606410

IUPAC2-[(4R)-6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]-1-(1,1-dioxo-1,3-thiazinan-3-yl)ethanone
SMILESCc1nnc2n1-c1ccccc1C(c1ccc(Cl)cc1)=C[C@H]2CC(=O)N1CCCS(=O)(=O)C1
InChIInChI=1S/C24H23ClN4O3S/c1-16-26-27-24-18(14-23(30)28-11-4-12-33(31,32)15-28)13-21(17-7-9-19(25)10-8-17)20-5-2-3-6-22(20)29(16)24/h2-3,5-10,13,18H,4,11-12,14-15H2,1H3/t18-/m0/s1
InChIKeyKGYYPELJCLVFSW-SFHVURJKSA-N
MW482.99 g/mol
LogP3.75
Rot. Bonds3

About 2-[(4R)-6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]-1-(1,1-dioxo-1,3-thiazinan-3-yl)ethanone

2-[(4R)-6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]-1-(1,1-dioxo-1,3-thiazinan-3-yl)ethanone (PubChem CID 126606410) has the molecular formula C24H23ClN4O3S and a molecular weight of 482.99 g/mol. Its IUPAC name is 2-[(4R)-6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]-1-(1,1-dioxo-1,3-thiazinan-3-yl)ethanone.

Molecular Properties

Compound Name2-[(4R)-6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]-1-(1,1-dioxo-1,3-thiazinan-3-yl)ethanone
PubChem CID126606410
Molecular FormulaC24H23ClN4O3S
Molecular Weight482.99 g/mol
Exact Mass482.12
IUPAC Name2-[(4R)-6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]-1-(1,1-dioxo-1,3-thiazinan-3-yl)ethanone
SMILESCc1nnc2n1-c1ccccc1C(c1ccc(Cl)cc1)=C[C@H]2CC(=O)N1CCCS(=O)(=O)C1
InChIInChI=1S/C24H23ClN4O3S/c1-16-26-27-24-18(14-23(30)28-11-4-12-33(31,32)15-28)13-21(17-7-9-19(25)10-8-17)20-5-2-3-6-22(20)29(16)24/h2-3,5-10,13,18H,4,11-12,14-15H2,1H3/t18-/m0/s1
InChIKeyKGYYPELJCLVFSW-SFHVURJKSA-N
XLogP3.75
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.99
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[(4R)-6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]-1-(1,1-dioxo-1,3-thiazinan-3-yl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]-1-(1,1-dioxo-1,3-thiazinan-3-yl)ethanone?
The IUPAC name of 2-[(4R)-6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]-1-(1,1-dioxo-1,3-thiazinan-3-yl)ethanone (CID 126606410) is 2-[(4R)-6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]-1-(1,1-dioxo-1,3-thiazinan-3-yl)ethanone.
What is the SMILES notation for 2-[(4R)-6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]-1-(1,1-dioxo-1,3-thiazinan-3-yl)ethanone?
The canonical SMILES for 2-[(4R)-6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]-1-(1,1-dioxo-1,3-thiazinan-3-yl)ethanone is Cc1nnc2n1-c1ccccc1C(c1ccc(Cl)cc1)=C[C@H]2CC(=O)N1CCCS(=O)(=O)C1.
What is the InChIKey of 2-[(4R)-6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]-1-(1,1-dioxo-1,3-thiazinan-3-yl)ethanone?
The InChIKey is KGYYPELJCLVFSW-SFHVURJKSA-N. The full InChI is InChI=1S/C24H23ClN4O3S/c1-16-26-27-24-18(14-23(30)28-11-4-12-33(31,32)15-28)13-21(17-7-9-19(25)10-8-17)20-5-2-3-6-22(20)29(16)24/h2-3,5-10,13,18H,4,11-12,14-15H2,1H3/t18-/m0/s1.
What are the key properties of 2-[(4R)-6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]-1-(1,1-dioxo-1,3-thiazinan-3-yl)ethanone?
2-[(4R)-6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]-1-(1,1-dioxo-1,3-thiazinan-3-yl)ethanone has a molecular weight of 482.99 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R)-6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]-1-(1,1-dioxo-1,3-thiazinan-3-yl)ethanone is sourced from PubChem (CID 126606410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).