9-fluoro-12-(4-methylpiperazin-1-yl)-2,3,4,6-tetrahydro-1H-[1]benzothiolo[2,3-b][1,5]benzodiazepine

C20H23FN4S — CID 135624018

IUPAC9-fluoro-12-(4-methylpiperazin-1-yl)-2,3,4,6-tetrahydro-1H-[1]benzothiolo[2,3-b][1,5]benzodiazepine
SMILESCN1CCN(C2=Nc3cc(F)ccc3Nc3sc4c(c32)CCCC4)CC1
InChIInChI=1S/C20H23FN4S/c1-24-8-10-25(11-9-24)19-18-14-4-2-3-5-17(14)26-20(18)23-15-7-6-13(21)12-16(15)22-19/h6-7,12,23H,2-5,8-11H2,1H3
InChIKeyVNPKMICZAYGWCS-UHFFFAOYSA-N
MW370.50 g/mol
LogP4.15
Rot. Bonds

About 9-fluoro-12-(4-methylpiperazin-1-yl)-2,3,4,6-tetrahydro-1H-[1]benzothiolo[2,3-b][1,5]benzodiazepine

9-fluoro-12-(4-methylpiperazin-1-yl)-2,3,4,6-tetrahydro-1H-[1]benzothiolo[2,3-b][1,5]benzodiazepine (PubChem CID 135624018) has the molecular formula C20H23FN4S and a molecular weight of 370.50 g/mol. Its IUPAC name is 9-fluoro-12-(4-methylpiperazin-1-yl)-2,3,4,6-tetrahydro-1H-[1]benzothiolo[2,3-b][1,5]benzodiazepine.

Molecular Properties

Compound Name9-fluoro-12-(4-methylpiperazin-1-yl)-2,3,4,6-tetrahydro-1H-[1]benzothiolo[2,3-b][1,5]benzodiazepine
PubChem CID135624018
Molecular FormulaC20H23FN4S
Molecular Weight370.50 g/mol
Exact Mass370.16
IUPAC Name9-fluoro-12-(4-methylpiperazin-1-yl)-2,3,4,6-tetrahydro-1H-[1]benzothiolo[2,3-b][1,5]benzodiazepine
SMILESCN1CCN(C2=Nc3cc(F)ccc3Nc3sc4c(c32)CCCC4)CC1
InChIInChI=1S/C20H23FN4S/c1-24-8-10-25(11-9-24)19-18-14-4-2-3-5-17(14)26-20(18)23-15-7-6-13(21)12-16(15)22-19/h6-7,12,23H,2-5,8-11H2,1H3
InChIKeyVNPKMICZAYGWCS-UHFFFAOYSA-N
XLogP4.15
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 9-fluoro-12-(4-methylpiperazin-1-yl)-2,3,4,6-tetrahydro-1H-[1]benzothiolo[2,3-b][1,5]benzodiazepine with MolForge

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Related Compounds

Olanzapine
CID 135398745
Flumezapine
CID 135413528
Desmethylolanzapine
CID 135446209
Olanzapine-N-oxide
CID 135409492
8-fluoro-12-(4-methylpiperazin-1-yl)-6H-(1)benzothieno(2,3-b)(1,5)benzodiazepine
CID 9913124
10H-Thieno(2,3-b)(1,5)benzodiazepine, 2-ethyl-7-fluoro-4-(4-methyl-1-piperazinyl)-
CID 135570628
10H-Thieno(2,3-b)(1,5)benzodiazepine, 7-fluoro-3-methyl-4-(4-methyl-1-piperazinyl)-
CID 135704084
10H-Thieno(2,3-b)(1,5)benzodiazepine, 7-fluoro-4-(4-methyl-1-piperazinyl)-
CID 135746681
10-(4-Methyl-piperazin-1-yl)-4H-3-thia-4,9-diaza-benzo[f]azulene
CID 135414318
4H-Thieno(3,4-b)(1,5)benzodiazepine, 10-(4-methyl-1-piperazinyl)-
CID 3042387
4H-Thieno(3,4-b)(1,5)benzodiazepine, 10-(4-methyl-1-piperazinyl)-7-(trifluoromethyl)-
CID 3045910
4H-Thieno(3,4-b)(1,5)benzodiazepine, 7-fluoro-10-(4-methyl-1-piperazinyl)-
CID 3045911

Frequently Asked Questions

What is the IUPAC name of 9-fluoro-12-(4-methylpiperazin-1-yl)-2,3,4,6-tetrahydro-1H-[1]benzothiolo[2,3-b][1,5]benzodiazepine?
The IUPAC name of 9-fluoro-12-(4-methylpiperazin-1-yl)-2,3,4,6-tetrahydro-1H-[1]benzothiolo[2,3-b][1,5]benzodiazepine (CID 135624018) is 9-fluoro-12-(4-methylpiperazin-1-yl)-2,3,4,6-tetrahydro-1H-[1]benzothiolo[2,3-b][1,5]benzodiazepine.
What is the SMILES notation for 9-fluoro-12-(4-methylpiperazin-1-yl)-2,3,4,6-tetrahydro-1H-[1]benzothiolo[2,3-b][1,5]benzodiazepine?
The canonical SMILES for 9-fluoro-12-(4-methylpiperazin-1-yl)-2,3,4,6-tetrahydro-1H-[1]benzothiolo[2,3-b][1,5]benzodiazepine is CN1CCN(C2=Nc3cc(F)ccc3Nc3sc4c(c32)CCCC4)CC1.
What is the InChIKey of 9-fluoro-12-(4-methylpiperazin-1-yl)-2,3,4,6-tetrahydro-1H-[1]benzothiolo[2,3-b][1,5]benzodiazepine?
The InChIKey is VNPKMICZAYGWCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN4S/c1-24-8-10-25(11-9-24)19-18-14-4-2-3-5-17(14)26-20(18)23-15-7-6-13(21)12-16(15)22-19/h6-7,12,23H,2-5,8-11H2,1H3.
What are the key properties of 9-fluoro-12-(4-methylpiperazin-1-yl)-2,3,4,6-tetrahydro-1H-[1]benzothiolo[2,3-b][1,5]benzodiazepine?
9-fluoro-12-(4-methylpiperazin-1-yl)-2,3,4,6-tetrahydro-1H-[1]benzothiolo[2,3-b][1,5]benzodiazepine has a molecular weight of 370.50 g/mol, XLogP of 4.15, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-fluoro-12-(4-methylpiperazin-1-yl)-2,3,4,6-tetrahydro-1H-[1]benzothiolo[2,3-b][1,5]benzodiazepine is sourced from PubChem (CID 135624018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).