8-fluoro-12-(4-methylpiperazin-1-yl)-6H-(1)benzothieno(2,3-b)(1,5)benzodiazepine

C20H19FN4S — CID 9913124

IUPAC8-fluoro-12-(4-methylpiperazin-1-yl)-6H-[1]benzothiolo[2,3-b][1,5]benzodiazepine
SMILESCN1CCN(CC1)C2=NC3=C(C=C(C=C3)F)NC4=C2C5=CC=CC=C5S4
InChIInChI=1S/C20H19FN4S/c1-24-8-10-25(11-9-24)19-18-14-4-2-3-5-17(14)26-20(18)23-16-12-13(21)6-7-15(16)22-19/h2-7,12,23H,8-11H2,1H3
InChIKeyILMHNKKMKWQVCE-UHFFFAOYSA-N
MW366.50 g/mol
LogP3.90
Rot. Bonds1

About 8-fluoro-12-(4-methylpiperazin-1-yl)-6H-(1)benzothieno(2,3-b)(1,5)benzodiazepine

8-fluoro-12-(4-methylpiperazin-1-yl)-6H-(1)benzothieno(2,3-b)(1,5)benzodiazepine (PubChem CID 9913124) has the molecular formula C20H19FN4S and a molecular weight of 366.50 g/mol. Its IUPAC name is 8-fluoro-12-(4-methylpiperazin-1-yl)-6H-[1]benzothiolo[2,3-b][1,5]benzodiazepine.

Molecular Properties

Compound Name8-fluoro-12-(4-methylpiperazin-1-yl)-6H-(1)benzothieno(2,3-b)(1,5)benzodiazepine
PubChem CID9913124
Molecular FormulaC20H19FN4S
Molecular Weight366.50 g/mol
Exact Mass366.13
IUPAC Name8-fluoro-12-(4-methylpiperazin-1-yl)-6H-[1]benzothiolo[2,3-b][1,5]benzodiazepine
SMILESCN1CCN(CC1)C2=NC3=C(C=C(C=C3)F)NC4=C2C5=CC=CC=C5S4
InChIInChI=1S/C20H19FN4S/c1-24-8-10-25(11-9-24)19-18-14-4-2-3-5-17(14)26-20(18)23-16-12-13(21)6-7-15(16)22-19/h2-7,12,23H,8-11H2,1H3
InChIKeyILMHNKKMKWQVCE-UHFFFAOYSA-N
XLogP3.90
TPSA59.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity550

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.50
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Olanzapine
CID 135398745
Flumezapine
CID 135413528
Desmethylolanzapine
CID 135446209
1H-(1)Benzothieno(2,3-b)(1,5)benzodiazepine, 2,3,4,6-tetrahydro-9-fluoro-12-(4-methyl-1-piperazinyl)-
CID 135624018
Olanzapine-N-oxide
CID 135409492
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(3,2-b)(1,5)benzodiazepine, 10-(4-(phenylmethyl)-1-piperazinyl)-
CID 3045931
4H-Thieno(3,2-b)(1,5)benzodiazepine, 7-fluoro-10-(4-(phenylmethyl)-1-piperazinyl)-
CID 135574045
10H-Thieno(2,3-b)(1,5)benzodiazepine, 2-tert-butyl-4-(4-methyl-1-piperazinyl)-
CID 135704082

Frequently Asked Questions

What is the IUPAC name of 8-fluoro-12-(4-methylpiperazin-1-yl)-6H-(1)benzothieno(2,3-b)(1,5)benzodiazepine?
The IUPAC name of 8-fluoro-12-(4-methylpiperazin-1-yl)-6H-(1)benzothieno(2,3-b)(1,5)benzodiazepine (CID 9913124) is 8-fluoro-12-(4-methylpiperazin-1-yl)-6H-[1]benzothiolo[2,3-b][1,5]benzodiazepine.
What is the SMILES notation for 8-fluoro-12-(4-methylpiperazin-1-yl)-6H-(1)benzothieno(2,3-b)(1,5)benzodiazepine?
The canonical SMILES for 8-fluoro-12-(4-methylpiperazin-1-yl)-6H-(1)benzothieno(2,3-b)(1,5)benzodiazepine is CN1CCN(CC1)C2=NC3=C(C=C(C=C3)F)NC4=C2C5=CC=CC=C5S4.
What is the InChIKey of 8-fluoro-12-(4-methylpiperazin-1-yl)-6H-(1)benzothieno(2,3-b)(1,5)benzodiazepine?
The InChIKey is ILMHNKKMKWQVCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4S/c1-24-8-10-25(11-9-24)19-18-14-4-2-3-5-17(14)26-20(18)23-16-12-13(21)6-7-15(16)22-19/h2-7,12,23H,8-11H2,1H3.
What are the key properties of 8-fluoro-12-(4-methylpiperazin-1-yl)-6H-(1)benzothieno(2,3-b)(1,5)benzodiazepine?
8-fluoro-12-(4-methylpiperazin-1-yl)-6H-(1)benzothieno(2,3-b)(1,5)benzodiazepine has a molecular weight of 366.50 g/mol, XLogP of 3.90, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-12-(4-methylpiperazin-1-yl)-6H-(1)benzothieno(2,3-b)(1,5)benzodiazepine is sourced from PubChem (CID 9913124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).