2-benzyl-4-(8-fluorobenzo[b][1,4]benzothiazepin-6-yl)piperazine-1-carboxylic acid

C25H22FN3O2S — CID 67079570

IUPAC2-benzyl-4-(8-fluorobenzo[b][1,4]benzothiazepin-6-yl)piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(C2=Nc3ccccc3Sc3ccc(F)cc32)CC1Cc1ccccc1
InChIInChI=1S/C25H22FN3O2S/c26-18-10-11-22-20(15-18)24(27-21-8-4-5-9-23(21)32-22)28-12-13-29(25(30)31)19(16-28)14-17-6-2-1-3-7-17/h1-11,15,19H,12-14,16H2,(H,30,31)
InChIKeyIAZZXCJPXIOWOR-UHFFFAOYSA-N
MW447.54 g/mol
LogP5.28
Rot. Bonds2

About 2-benzyl-4-(8-fluorobenzo[b][1,4]benzothiazepin-6-yl)piperazine-1-carboxylic acid

2-benzyl-4-(8-fluorobenzo[b][1,4]benzothiazepin-6-yl)piperazine-1-carboxylic acid (PubChem CID 67079570) has the molecular formula C25H22FN3O2S and a molecular weight of 447.54 g/mol. Its IUPAC name is 2-benzyl-4-(8-fluorobenzo[b][1,4]benzothiazepin-6-yl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name2-benzyl-4-(8-fluorobenzo[b][1,4]benzothiazepin-6-yl)piperazine-1-carboxylic acid
PubChem CID67079570
Molecular FormulaC25H22FN3O2S
Molecular Weight447.54 g/mol
Exact Mass447.14
IUPAC Name2-benzyl-4-(8-fluorobenzo[b][1,4]benzothiazepin-6-yl)piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(C2=Nc3ccccc3Sc3ccc(F)cc32)CC1Cc1ccccc1
InChIInChI=1S/C25H22FN3O2S/c26-18-10-11-22-20(15-18)24(27-21-8-4-5-9-23(21)32-22)28-12-13-29(25(30)31)19(16-28)14-17-6-2-1-3-7-17/h1-11,15,19H,12-14,16H2,(H,30,31)
InChIKeyIAZZXCJPXIOWOR-UHFFFAOYSA-N
XLogP5.28
TPSA56.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.54
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-benzyl-4-(8-fluorobenzo[b][1,4]benzothiazepin-6-yl)piperazine-1-carboxylic acid with MolForge

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Related Compounds

8-fluoro-6-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxylic acid
CID 69296302
1-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethanone
CID 44546073
[6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzothiazepin-8-yl] trifluoromethanesulfonate
CID 10049758
3-[4-(8-fluorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-2,2-dimethylpropanoic acid
CID 11675644
2-benzyl-4-(5-trityl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)piperazine-1-carboxylic acid
CID 130366458
8-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzothiazepine;hydrochloride
CID 138399673
6-[4-[(Z)-but-2-en-2-yl]piperazin-1-yl]benzo[b][1,4]benzothiazepine
CID 68537476
2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol;2,3-dihydroxybutanedioic acid
CID 24748386
1-[4-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)butyl]-4,4-dimethylpiperidine-2,6-dione
CID 71151783
2-[2-[4-[2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethyl]piperazin-1-yl]ethoxy]ethanol
CID 125344076
(2S)-2-benzylpiperazine-1-carboxylic acid
CID 141413078
3-[4-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)butyl]-5,5-dicyclopropylimidazolidine-2,4-dione
CID 71151935

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-(8-fluorobenzo[b][1,4]benzothiazepin-6-yl)piperazine-1-carboxylic acid?
The IUPAC name of 2-benzyl-4-(8-fluorobenzo[b][1,4]benzothiazepin-6-yl)piperazine-1-carboxylic acid (CID 67079570) is 2-benzyl-4-(8-fluorobenzo[b][1,4]benzothiazepin-6-yl)piperazine-1-carboxylic acid.
What is the SMILES notation for 2-benzyl-4-(8-fluorobenzo[b][1,4]benzothiazepin-6-yl)piperazine-1-carboxylic acid?
The canonical SMILES for 2-benzyl-4-(8-fluorobenzo[b][1,4]benzothiazepin-6-yl)piperazine-1-carboxylic acid is O=C(O)N1CCN(C2=Nc3ccccc3Sc3ccc(F)cc32)CC1Cc1ccccc1.
What is the InChIKey of 2-benzyl-4-(8-fluorobenzo[b][1,4]benzothiazepin-6-yl)piperazine-1-carboxylic acid?
The InChIKey is IAZZXCJPXIOWOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O2S/c26-18-10-11-22-20(15-18)24(27-21-8-4-5-9-23(21)32-22)28-12-13-29(25(30)31)19(16-28)14-17-6-2-1-3-7-17/h1-11,15,19H,12-14,16H2,(H,30,31).
What are the key properties of 2-benzyl-4-(8-fluorobenzo[b][1,4]benzothiazepin-6-yl)piperazine-1-carboxylic acid?
2-benzyl-4-(8-fluorobenzo[b][1,4]benzothiazepin-6-yl)piperazine-1-carboxylic acid has a molecular weight of 447.54 g/mol, XLogP of 5.28, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-(8-fluorobenzo[b][1,4]benzothiazepin-6-yl)piperazine-1-carboxylic acid is sourced from PubChem (CID 67079570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).