8-fluoro-4-[3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-10H-thieno[2,3-b][1,5]benzodiazepine

C19H23FN4OS — CID 69210687

IUPAC8-fluoro-4-[3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-10H-thieno[2,3-b][1,5]benzodiazepine
SMILESCOCCC1CN(C2=Nc3ccc(F)cc3Nc3sccc32)CCN1C
InChIInChI=1S/C19H23FN4OS/c1-23-7-8-24(12-14(23)5-9-25-2)18-15-6-10-26-19(15)22-17-11-13(20)3-4-16(17)21-18/h3-4,6,10-11,14,22H,5,7-9,12H2,1-2H3
InChIKeyUBJSOTVBYZDJDA-UHFFFAOYSA-N
MW374.49 g/mol
LogP3.67
Rot. Bonds3

About 8-fluoro-4-[3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-10H-thieno[2,3-b][1,5]benzodiazepine

8-fluoro-4-[3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-10H-thieno[2,3-b][1,5]benzodiazepine (PubChem CID 69210687) has the molecular formula C19H23FN4OS and a molecular weight of 374.49 g/mol. Its IUPAC name is 8-fluoro-4-[3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-10H-thieno[2,3-b][1,5]benzodiazepine.

Molecular Properties

Compound Name8-fluoro-4-[3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-10H-thieno[2,3-b][1,5]benzodiazepine
PubChem CID69210687
Molecular FormulaC19H23FN4OS
Molecular Weight374.49 g/mol
Exact Mass374.16
IUPAC Name8-fluoro-4-[3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-10H-thieno[2,3-b][1,5]benzodiazepine
SMILESCOCCC1CN(C2=Nc3ccc(F)cc3Nc3sccc32)CCN1C
InChIInChI=1S/C19H23FN4OS/c1-23-7-8-24(12-14(23)5-9-25-2)18-15-6-10-26-19(15)22-17-11-13(20)3-4-16(17)21-18/h3-4,6,10-11,14,22H,5,7-9,12H2,1-2H3
InChIKeyUBJSOTVBYZDJDA-UHFFFAOYSA-N
XLogP3.67
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-4-[3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-10H-thieno[2,3-b][1,5]benzodiazepine?
The IUPAC name of 8-fluoro-4-[3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-10H-thieno[2,3-b][1,5]benzodiazepine (CID 69210687) is 8-fluoro-4-[3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-10H-thieno[2,3-b][1,5]benzodiazepine.
What is the SMILES notation for 8-fluoro-4-[3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-10H-thieno[2,3-b][1,5]benzodiazepine?
The canonical SMILES for 8-fluoro-4-[3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-10H-thieno[2,3-b][1,5]benzodiazepine is COCCC1CN(C2=Nc3ccc(F)cc3Nc3sccc32)CCN1C.
What is the InChIKey of 8-fluoro-4-[3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-10H-thieno[2,3-b][1,5]benzodiazepine?
The InChIKey is UBJSOTVBYZDJDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN4OS/c1-23-7-8-24(12-14(23)5-9-25-2)18-15-6-10-26-19(15)22-17-11-13(20)3-4-16(17)21-18/h3-4,6,10-11,14,22H,5,7-9,12H2,1-2H3.
What are the key properties of 8-fluoro-4-[3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-10H-thieno[2,3-b][1,5]benzodiazepine?
8-fluoro-4-[3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-10H-thieno[2,3-b][1,5]benzodiazepine has a molecular weight of 374.49 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-4-[3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-10H-thieno[2,3-b][1,5]benzodiazepine is sourced from PubChem (CID 69210687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).