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

C25H26F2N4S — CID 21093540

IUPAC8-fluoro-4-[3-[2-(3-fluorophenyl)ethyl]-4-methylpiperazin-1-yl]-2-methyl-10H-thieno[2,3-b][1,5]benzodiazepine
SMILESCc1cc2c(s1)Nc1cc(F)ccc1N=C2N1CCN(C)C(CCc2cccc(F)c2)C1
InChIInChI=1S/C25H26F2N4S/c1-16-12-21-24(28-22-9-7-19(27)14-23(22)29-25(21)32-16)31-11-10-30(2)20(15-31)8-6-17-4-3-5-18(26)13-17/h3-5,7,9,12-14,20,29H,6,8,10-11,15H2,1-2H3
InChIKeyTYMLARLNCRQNCN-UHFFFAOYSA-N
MW452.57 g/mol
LogP5.72
Rot. Bonds3

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

8-fluoro-4-[3-[2-(3-fluorophenyl)ethyl]-4-methylpiperazin-1-yl]-2-methyl-10H-thieno[2,3-b][1,5]benzodiazepine (PubChem CID 21093540) has the molecular formula C25H26F2N4S and a molecular weight of 452.57 g/mol. Its IUPAC name is 8-fluoro-4-[3-[2-(3-fluorophenyl)ethyl]-4-methylpiperazin-1-yl]-2-methyl-10H-thieno[2,3-b][1,5]benzodiazepine.

Molecular Properties

Compound Name8-fluoro-4-[3-[2-(3-fluorophenyl)ethyl]-4-methylpiperazin-1-yl]-2-methyl-10H-thieno[2,3-b][1,5]benzodiazepine
PubChem CID21093540
Molecular FormulaC25H26F2N4S
Molecular Weight452.57 g/mol
Exact Mass452.18
IUPAC Name8-fluoro-4-[3-[2-(3-fluorophenyl)ethyl]-4-methylpiperazin-1-yl]-2-methyl-10H-thieno[2,3-b][1,5]benzodiazepine
SMILESCc1cc2c(s1)Nc1cc(F)ccc1N=C2N1CCN(C)C(CCc2cccc(F)c2)C1
InChIInChI=1S/C25H26F2N4S/c1-16-12-21-24(28-22-9-7-19(27)14-23(22)29-25(21)32-16)31-11-10-30(2)20(15-31)8-6-17-4-3-5-18(26)13-17/h3-5,7,9,12-14,20,29H,6,8,10-11,15H2,1-2H3
InChIKeyTYMLARLNCRQNCN-UHFFFAOYSA-N
XLogP5.72
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.57
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-4-[3-[2-(3-fluorophenyl)ethyl]-4-methylpiperazin-1-yl]-2-methyl-10H-thieno[2,3-b][1,5]benzodiazepine?
The IUPAC name of 8-fluoro-4-[3-[2-(3-fluorophenyl)ethyl]-4-methylpiperazin-1-yl]-2-methyl-10H-thieno[2,3-b][1,5]benzodiazepine (CID 21093540) is 8-fluoro-4-[3-[2-(3-fluorophenyl)ethyl]-4-methylpiperazin-1-yl]-2-methyl-10H-thieno[2,3-b][1,5]benzodiazepine.
What is the SMILES notation for 8-fluoro-4-[3-[2-(3-fluorophenyl)ethyl]-4-methylpiperazin-1-yl]-2-methyl-10H-thieno[2,3-b][1,5]benzodiazepine?
The canonical SMILES for 8-fluoro-4-[3-[2-(3-fluorophenyl)ethyl]-4-methylpiperazin-1-yl]-2-methyl-10H-thieno[2,3-b][1,5]benzodiazepine is Cc1cc2c(s1)Nc1cc(F)ccc1N=C2N1CCN(C)C(CCc2cccc(F)c2)C1.
What is the InChIKey of 8-fluoro-4-[3-[2-(3-fluorophenyl)ethyl]-4-methylpiperazin-1-yl]-2-methyl-10H-thieno[2,3-b][1,5]benzodiazepine?
The InChIKey is TYMLARLNCRQNCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N4S/c1-16-12-21-24(28-22-9-7-19(27)14-23(22)29-25(21)32-16)31-11-10-30(2)20(15-31)8-6-17-4-3-5-18(26)13-17/h3-5,7,9,12-14,20,29H,6,8,10-11,15H2,1-2H3.
What are the key properties of 8-fluoro-4-[3-[2-(3-fluorophenyl)ethyl]-4-methylpiperazin-1-yl]-2-methyl-10H-thieno[2,3-b][1,5]benzodiazepine?
8-fluoro-4-[3-[2-(3-fluorophenyl)ethyl]-4-methylpiperazin-1-yl]-2-methyl-10H-thieno[2,3-b][1,5]benzodiazepine has a molecular weight of 452.57 g/mol, XLogP of 5.72, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-4-[3-[2-(3-fluorophenyl)ethyl]-4-methylpiperazin-1-yl]-2-methyl-10H-thieno[2,3-b][1,5]benzodiazepine is sourced from PubChem (CID 21093540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).