(6R)-8-fluoro-6-(4-methylpiperazin-1-yl)-5,6-dihydropyrrolo[2,1-b][1,3]benzothiazepine

C17H20FN3S — CID 11023546

IUPAC(6R)-8-fluoro-6-(4-methylpiperazin-1-yl)-5,6-dihydropyrrolo[2,1-b][1,3]benzothiazepine
SMILESCN1CCN([C@H]2Cn3cccc3Sc3ccc(F)cc32)CC1
InChIInChI=1S/C17H20FN3S/c1-19-7-9-20(10-8-19)15-12-21-6-2-3-17(21)22-16-5-4-13(18)11-14(15)16/h2-6,11,15H,7-10,12H2,1H3/t15-/m0/s1
InChIKeyFNXVFVIKVBLUPH-HNNXBMFYSA-N
MW317.43 g/mol
LogP3.08
Rot. Bonds1

About (6R)-8-fluoro-6-(4-methylpiperazin-1-yl)-5,6-dihydropyrrolo[2,1-b][1,3]benzothiazepine

(6R)-8-fluoro-6-(4-methylpiperazin-1-yl)-5,6-dihydropyrrolo[2,1-b][1,3]benzothiazepine (PubChem CID 11023546) has the molecular formula C17H20FN3S and a molecular weight of 317.43 g/mol. Its IUPAC name is (6R)-8-fluoro-6-(4-methylpiperazin-1-yl)-5,6-dihydropyrrolo[2,1-b][1,3]benzothiazepine.

Molecular Properties

Compound Name(6R)-8-fluoro-6-(4-methylpiperazin-1-yl)-5,6-dihydropyrrolo[2,1-b][1,3]benzothiazepine
PubChem CID11023546
Molecular FormulaC17H20FN3S
Molecular Weight317.43 g/mol
Exact Mass317.14
IUPAC Name(6R)-8-fluoro-6-(4-methylpiperazin-1-yl)-5,6-dihydropyrrolo[2,1-b][1,3]benzothiazepine
SMILESCN1CCN([C@H]2Cn3cccc3Sc3ccc(F)cc32)CC1
InChIInChI=1S/C17H20FN3S/c1-19-7-9-20(10-8-19)15-12-21-6-2-3-17(21)22-16-5-4-13(18)11-14(15)16/h2-6,11,15H,7-10,12H2,1H3/t15-/m0/s1
InChIKeyFNXVFVIKVBLUPH-HNNXBMFYSA-N
XLogP3.08
TPSA11.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6R)-8-fluoro-6-(4-methylpiperazin-1-yl)-5,6-dihydropyrrolo[2,1-b][1,3]benzothiazepine?
The IUPAC name of (6R)-8-fluoro-6-(4-methylpiperazin-1-yl)-5,6-dihydropyrrolo[2,1-b][1,3]benzothiazepine (CID 11023546) is (6R)-8-fluoro-6-(4-methylpiperazin-1-yl)-5,6-dihydropyrrolo[2,1-b][1,3]benzothiazepine.
What is the SMILES notation for (6R)-8-fluoro-6-(4-methylpiperazin-1-yl)-5,6-dihydropyrrolo[2,1-b][1,3]benzothiazepine?
The canonical SMILES for (6R)-8-fluoro-6-(4-methylpiperazin-1-yl)-5,6-dihydropyrrolo[2,1-b][1,3]benzothiazepine is CN1CCN([C@H]2Cn3cccc3Sc3ccc(F)cc32)CC1.
What is the InChIKey of (6R)-8-fluoro-6-(4-methylpiperazin-1-yl)-5,6-dihydropyrrolo[2,1-b][1,3]benzothiazepine?
The InChIKey is FNXVFVIKVBLUPH-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H20FN3S/c1-19-7-9-20(10-8-19)15-12-21-6-2-3-17(21)22-16-5-4-13(18)11-14(15)16/h2-6,11,15H,7-10,12H2,1H3/t15-/m0/s1.
What are the key properties of (6R)-8-fluoro-6-(4-methylpiperazin-1-yl)-5,6-dihydropyrrolo[2,1-b][1,3]benzothiazepine?
(6R)-8-fluoro-6-(4-methylpiperazin-1-yl)-5,6-dihydropyrrolo[2,1-b][1,3]benzothiazepine has a molecular weight of 317.43 g/mol, XLogP of 3.08, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-8-fluoro-6-(4-methylpiperazin-1-yl)-5,6-dihydropyrrolo[2,1-b][1,3]benzothiazepine is sourced from PubChem (CID 11023546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).