8-fluoro-6-piperazin-1-ylbenzo[b][1,4]benzothiazepine

C17H16FN3S — CID 44537860

IUPAC8-fluoro-6-piperazin-1-ylbenzo[b][1,4]benzothiazepine
SMILESFc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1S2
InChIInChI=1S/C17H16FN3S/c18-12-5-6-15-13(11-12)17(21-9-7-19-8-10-21)20-14-3-1-2-4-16(14)22-15/h1-6,11,19H,7-10H2
InChIKeyCXKQSMUCGLKJEI-UHFFFAOYSA-N
MW313.40 g/mol
LogP3.27
Rot. Bonds

About 8-fluoro-6-piperazin-1-ylbenzo[b][1,4]benzothiazepine

8-fluoro-6-piperazin-1-ylbenzo[b][1,4]benzothiazepine (PubChem CID 44537860) has the molecular formula C17H16FN3S and a molecular weight of 313.40 g/mol. Its IUPAC name is 8-fluoro-6-piperazin-1-ylbenzo[b][1,4]benzothiazepine.

Molecular Properties

Compound Name8-fluoro-6-piperazin-1-ylbenzo[b][1,4]benzothiazepine
PubChem CID44537860
Molecular FormulaC17H16FN3S
Molecular Weight313.40 g/mol
Exact Mass313.10
IUPAC Name8-fluoro-6-piperazin-1-ylbenzo[b][1,4]benzothiazepine
SMILESFc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1S2
InChIInChI=1S/C17H16FN3S/c18-12-5-6-15-13(11-12)17(21-9-7-19-8-10-21)20-14-3-1-2-4-16(14)22-15/h1-6,11,19H,7-10H2
InChIKeyCXKQSMUCGLKJEI-UHFFFAOYSA-N
XLogP3.27
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Norquetiapine
CID 11369918
2-[4-(Dibenzo[b,f][1,4]thiazepin-11-yl)piperazin-1-yl] ethanol
CID 10807021
Metiapine
CID 22047
4-(2-Chlorodibenzo(bf)(1,4)thiazepin-11-yl)piperazine
CID 6453497
Dibenzo(b,f)(1,4)thiazepine, 11-(4-methyl-1-piperazinyl)-
CID 16105
7-Fluoro-11-(4-methyl-piperazin-1-yl)-dibenzo[b,f][1,4]thiazepine
CID 10734993
US8653257, 2-Fluoro-11-(4-methyl-piperazin-1-yl)-dibenzo[b,f][1,4]thiazepine
CID 58015268
DES(2-hydroxyethoxy)quetiapine
CID 24740450
4-(2-Chloroethyl)-11-(piperazin-1-yl)dibenzo[b,f][1,4]thiazepine
CID 57349184
Dibenzo(b,f)(1,4)thiazepine, 2-chloro-11-(4-methyl-1-piperazinyl)-, hydrochloride
CID 21069
Norquetiapine dihydrochloride
CID 19842188
6-[4-(1,3-Dimethoxypropan-2-yl)piperazin-1-yl]benzo[b][1,4]benzothiazepine
CID 10787005

Frequently Asked Questions

What is the IUPAC name of 8-fluoro-6-piperazin-1-ylbenzo[b][1,4]benzothiazepine?
The IUPAC name of 8-fluoro-6-piperazin-1-ylbenzo[b][1,4]benzothiazepine (CID 44537860) is 8-fluoro-6-piperazin-1-ylbenzo[b][1,4]benzothiazepine.
What is the SMILES notation for 8-fluoro-6-piperazin-1-ylbenzo[b][1,4]benzothiazepine?
The canonical SMILES for 8-fluoro-6-piperazin-1-ylbenzo[b][1,4]benzothiazepine is Fc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1S2.
What is the InChIKey of 8-fluoro-6-piperazin-1-ylbenzo[b][1,4]benzothiazepine?
The InChIKey is CXKQSMUCGLKJEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3S/c18-12-5-6-15-13(11-12)17(21-9-7-19-8-10-21)20-14-3-1-2-4-16(14)22-15/h1-6,11,19H,7-10H2.
What are the key properties of 8-fluoro-6-piperazin-1-ylbenzo[b][1,4]benzothiazepine?
8-fluoro-6-piperazin-1-ylbenzo[b][1,4]benzothiazepine has a molecular weight of 313.40 g/mol, XLogP of 3.27, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-6-piperazin-1-ylbenzo[b][1,4]benzothiazepine is sourced from PubChem (CID 44537860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).