8-chloro-6-[4-[[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]benzo[b][1,4]benzoxazepine

C22H19ClN8O2 — CID 166430626

IUPAC8-chloro-6-[4-[[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]benzo[b][1,4]benzoxazepine
SMILESClc1ccc2c(c1)C(N1CCN(Cc3nc(-c4ncn[nH]4)no3)CC1)=Nc1ccccc1O2
InChIInChI=1S/C22H19ClN8O2/c23-14-5-6-17-15(11-14)22(26-16-3-1-2-4-18(16)32-17)31-9-7-30(8-10-31)12-19-27-21(29-33-19)20-24-13-25-28-20/h1-6,11,13H,7-10,12H2,(H,24,25,28)
InChIKeySLYUIKLVPUXVAE-UHFFFAOYSA-N
MW462.90 g/mol
LogP3.51
Rot. Bonds3

About 8-chloro-6-[4-[[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]benzo[b][1,4]benzoxazepine

8-chloro-6-[4-[[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]benzo[b][1,4]benzoxazepine (PubChem CID 166430626) has the molecular formula C22H19ClN8O2 and a molecular weight of 462.90 g/mol. Its IUPAC name is 8-chloro-6-[4-[[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]benzo[b][1,4]benzoxazepine.

Molecular Properties

Compound Name8-chloro-6-[4-[[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]benzo[b][1,4]benzoxazepine
PubChem CID166430626
Molecular FormulaC22H19ClN8O2
Molecular Weight462.90 g/mol
Exact Mass462.13
IUPAC Name8-chloro-6-[4-[[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]benzo[b][1,4]benzoxazepine
SMILESClc1ccc2c(c1)C(N1CCN(Cc3nc(-c4ncn[nH]4)no3)CC1)=Nc1ccccc1O2
InChIInChI=1S/C22H19ClN8O2/c23-14-5-6-17-15(11-14)22(26-16-3-1-2-4-18(16)32-17)31-9-7-30(8-10-31)12-19-27-21(29-33-19)20-24-13-25-28-20/h1-6,11,13H,7-10,12H2,(H,24,25,28)
InChIKeySLYUIKLVPUXVAE-UHFFFAOYSA-N
XLogP3.51
TPSA108.56 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.90
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]ethanesulfonamide
CID 166430615
5-(piperazin-1-ylmethyl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole
CID 55057831
2-[[4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]methyl]benzonitrile
CID 18971345
4-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-2-methylidenebutanoic acid
CID 89279711
4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboximidamide
CID 58770136
[1-[[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]methanol
CID 111544232
6-[4-[(5-methyl-1,3-oxazol-4-yl)methyl]piperazin-1-yl]benzo[b][1,4]benzoxazepine
CID 166271418
2-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]butanoic acid
CID 66601963
(3-chlorophenyl)-[4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]methanone
CID 42688577
5-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-3-(3-chlorophenyl)-1,2,4-oxadiazole
CID 9028953
5-(2-phenylethyl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole
CID 62944633
ethyl (2S)-2-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]propanoate
CID 25134524

Frequently Asked Questions

What is the IUPAC name of 8-chloro-6-[4-[[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]benzo[b][1,4]benzoxazepine?
The IUPAC name of 8-chloro-6-[4-[[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]benzo[b][1,4]benzoxazepine (CID 166430626) is 8-chloro-6-[4-[[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]benzo[b][1,4]benzoxazepine.
What is the SMILES notation for 8-chloro-6-[4-[[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]benzo[b][1,4]benzoxazepine?
The canonical SMILES for 8-chloro-6-[4-[[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]benzo[b][1,4]benzoxazepine is Clc1ccc2c(c1)C(N1CCN(Cc3nc(-c4ncn[nH]4)no3)CC1)=Nc1ccccc1O2.
What is the InChIKey of 8-chloro-6-[4-[[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]benzo[b][1,4]benzoxazepine?
The InChIKey is SLYUIKLVPUXVAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN8O2/c23-14-5-6-17-15(11-14)22(26-16-3-1-2-4-18(16)32-17)31-9-7-30(8-10-31)12-19-27-21(29-33-19)20-24-13-25-28-20/h1-6,11,13H,7-10,12H2,(H,24,25,28).
What are the key properties of 8-chloro-6-[4-[[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]benzo[b][1,4]benzoxazepine?
8-chloro-6-[4-[[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]benzo[b][1,4]benzoxazepine has a molecular weight of 462.90 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-6-[4-[[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]benzo[b][1,4]benzoxazepine is sourced from PubChem (CID 166430626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).