8-fluoro-12-(4-methylpiperazin-1-yl)-6H-[1]benzothiolo[2,3-b][1,5]benzodiazepin-3-ol

C20H19FN4OS — CID 18422306

IUPAC8-fluoro-12-(4-methylpiperazin-1-yl)-6H-[1]benzothiolo[2,3-b][1,5]benzodiazepin-3-ol
SMILESCN1CCN(C2=Nc3ccc(F)cc3Nc3sc4cc(O)ccc4c32)CC1
InChIInChI=1S/C20H19FN4OS/c1-24-6-8-25(9-7-24)19-18-14-4-3-13(26)11-17(14)27-20(18)23-16-10-12(21)2-5-15(16)22-19/h2-5,10-11,23,26H,6-9H2,1H3
InChIKeyCAVXRQBOWXYJRW-UHFFFAOYSA-N
MW382.46 g/mol
LogP4.13
Rot. Bonds

About 8-fluoro-12-(4-methylpiperazin-1-yl)-6H-[1]benzothiolo[2,3-b][1,5]benzodiazepin-3-ol

8-fluoro-12-(4-methylpiperazin-1-yl)-6H-[1]benzothiolo[2,3-b][1,5]benzodiazepin-3-ol (PubChem CID 18422306) has the molecular formula C20H19FN4OS and a molecular weight of 382.46 g/mol. Its IUPAC name is 8-fluoro-12-(4-methylpiperazin-1-yl)-6H-[1]benzothiolo[2,3-b][1,5]benzodiazepin-3-ol.

Molecular Properties

Compound Name8-fluoro-12-(4-methylpiperazin-1-yl)-6H-[1]benzothiolo[2,3-b][1,5]benzodiazepin-3-ol
PubChem CID18422306
Molecular FormulaC20H19FN4OS
Molecular Weight382.46 g/mol
Exact Mass382.13
IUPAC Name8-fluoro-12-(4-methylpiperazin-1-yl)-6H-[1]benzothiolo[2,3-b][1,5]benzodiazepin-3-ol
SMILESCN1CCN(C2=Nc3ccc(F)cc3Nc3sc4cc(O)ccc4c32)CC1
InChIInChI=1S/C20H19FN4OS/c1-24-6-8-25(9-7-24)19-18-14-4-3-13(26)11-17(14)27-20(18)23-16-10-12(21)2-5-15(16)22-19/h2-5,10-11,23,26H,6-9H2,1H3
InChIKeyCAVXRQBOWXYJRW-UHFFFAOYSA-N
XLogP4.13
TPSA51.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-12-(4-methylpiperazin-1-yl)-6H-[1]benzothiolo[2,3-b][1,5]benzodiazepin-3-ol?
The IUPAC name of 8-fluoro-12-(4-methylpiperazin-1-yl)-6H-[1]benzothiolo[2,3-b][1,5]benzodiazepin-3-ol (CID 18422306) is 8-fluoro-12-(4-methylpiperazin-1-yl)-6H-[1]benzothiolo[2,3-b][1,5]benzodiazepin-3-ol.
What is the SMILES notation for 8-fluoro-12-(4-methylpiperazin-1-yl)-6H-[1]benzothiolo[2,3-b][1,5]benzodiazepin-3-ol?
The canonical SMILES for 8-fluoro-12-(4-methylpiperazin-1-yl)-6H-[1]benzothiolo[2,3-b][1,5]benzodiazepin-3-ol is CN1CCN(C2=Nc3ccc(F)cc3Nc3sc4cc(O)ccc4c32)CC1.
What is the InChIKey of 8-fluoro-12-(4-methylpiperazin-1-yl)-6H-[1]benzothiolo[2,3-b][1,5]benzodiazepin-3-ol?
The InChIKey is CAVXRQBOWXYJRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4OS/c1-24-6-8-25(9-7-24)19-18-14-4-3-13(26)11-17(14)27-20(18)23-16-10-12(21)2-5-15(16)22-19/h2-5,10-11,23,26H,6-9H2,1H3.
What are the key properties of 8-fluoro-12-(4-methylpiperazin-1-yl)-6H-[1]benzothiolo[2,3-b][1,5]benzodiazepin-3-ol?
8-fluoro-12-(4-methylpiperazin-1-yl)-6H-[1]benzothiolo[2,3-b][1,5]benzodiazepin-3-ol has a molecular weight of 382.46 g/mol, XLogP of 4.13, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-12-(4-methylpiperazin-1-yl)-6H-[1]benzothiolo[2,3-b][1,5]benzodiazepin-3-ol is sourced from PubChem (CID 18422306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).