8-fluoro-6-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxylic acid

C19H17FN2O2S — CID 69296302

IUPAC8-fluoro-6-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)N=C(N1CCCCC1)c1cc(F)ccc1S2
InChIInChI=1S/C19H17FN2O2S/c20-13-5-7-16-14(11-13)18(22-8-2-1-3-9-22)21-15-10-12(19(23)24)4-6-17(15)25-16/h4-7,10-11H,1-3,8-9H2,(H,23,24)
InChIKeyNMKGEBKSJARRTM-UHFFFAOYSA-N
MW356.42 g/mol
LogP4.55
Rot. Bonds1

About 8-fluoro-6-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxylic acid

8-fluoro-6-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxylic acid (PubChem CID 69296302) has the molecular formula C19H17FN2O2S and a molecular weight of 356.42 g/mol. Its IUPAC name is 8-fluoro-6-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxylic acid.

Molecular Properties

Compound Name8-fluoro-6-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxylic acid
PubChem CID69296302
Molecular FormulaC19H17FN2O2S
Molecular Weight356.42 g/mol
Exact Mass356.10
IUPAC Name8-fluoro-6-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)N=C(N1CCCCC1)c1cc(F)ccc1S2
InChIInChI=1S/C19H17FN2O2S/c20-13-5-7-16-14(11-13)18(22-8-2-1-3-9-22)21-15-10-12(19(23)24)4-6-17(15)25-16/h4-7,10-11H,1-3,8-9H2,(H,23,24)
InChIKeyNMKGEBKSJARRTM-UHFFFAOYSA-N
XLogP4.55
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-6-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxylic acid?
The IUPAC name of 8-fluoro-6-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxylic acid (CID 69296302) is 8-fluoro-6-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxylic acid.
What is the SMILES notation for 8-fluoro-6-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxylic acid?
The canonical SMILES for 8-fluoro-6-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxylic acid is O=C(O)c1ccc2c(c1)N=C(N1CCCCC1)c1cc(F)ccc1S2.
What is the InChIKey of 8-fluoro-6-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxylic acid?
The InChIKey is NMKGEBKSJARRTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN2O2S/c20-13-5-7-16-14(11-13)18(22-8-2-1-3-9-22)21-15-10-12(19(23)24)4-6-17(15)25-16/h4-7,10-11H,1-3,8-9H2,(H,23,24).
What are the key properties of 8-fluoro-6-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxylic acid?
8-fluoro-6-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxylic acid has a molecular weight of 356.42 g/mol, XLogP of 4.55, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-6-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxylic acid is sourced from PubChem (CID 69296302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).