2-fluoro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzothiazepine

C18H18FN3S — CID 10734993

IUPAC2-fluoro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzothiazepine
SMILESCN1CCN(C2=Nc3ccc(F)cc3Sc3ccccc32)CC1
InChIInChI=1S/C18H18FN3S/c1-21-8-10-22(11-9-21)18-14-4-2-3-5-16(14)23-17-12-13(19)6-7-15(17)20-18/h2-7,12H,8-11H2,1H3
InChIKeyFNMMIUDLKSABOJ-UHFFFAOYSA-N
MW327.43 g/mol
LogP3.62
Rot. Bonds

About 2-fluoro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzothiazepine

2-fluoro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzothiazepine (PubChem CID 10734993) has the molecular formula C18H18FN3S and a molecular weight of 327.43 g/mol. Its IUPAC name is 2-fluoro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzothiazepine.

Molecular Properties

Compound Name2-fluoro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzothiazepine
PubChem CID10734993
Molecular FormulaC18H18FN3S
Molecular Weight327.43 g/mol
Exact Mass327.12
IUPAC Name2-fluoro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzothiazepine
SMILESCN1CCN(C2=Nc3ccc(F)cc3Sc3ccccc32)CC1
InChIInChI=1S/C18H18FN3S/c1-21-8-10-22(11-9-21)18-14-4-2-3-5-16(14)23-17-12-13(19)6-7-15(17)20-18/h2-7,12H,8-11H2,1H3
InChIKeyFNMMIUDLKSABOJ-UHFFFAOYSA-N
XLogP3.62
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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2-Fluoro-11-(piperazin-1-yl)dibenzo[b,f][1,4]thiazepine
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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzothiazepine?
The IUPAC name of 2-fluoro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzothiazepine (CID 10734993) is 2-fluoro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzothiazepine.
What is the SMILES notation for 2-fluoro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzothiazepine?
The canonical SMILES for 2-fluoro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzothiazepine is CN1CCN(C2=Nc3ccc(F)cc3Sc3ccccc32)CC1.
What is the InChIKey of 2-fluoro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzothiazepine?
The InChIKey is FNMMIUDLKSABOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3S/c1-21-8-10-22(11-9-21)18-14-4-2-3-5-16(14)23-17-12-13(19)6-7-15(17)20-18/h2-7,12H,8-11H2,1H3.
What are the key properties of 2-fluoro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzothiazepine?
2-fluoro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzothiazepine has a molecular weight of 327.43 g/mol, XLogP of 3.62, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzothiazepine is sourced from PubChem (CID 10734993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).