2-ethyl-7-fluoro-4-piperidin-1-yl-10H-thieno[2,3-b][1,5]benzodiazepine

C18H20FN3S — CID 135704101

IUPAC2-ethyl-7-fluoro-4-piperidin-1-yl-10H-thieno[2,3-b][1,5]benzodiazepine
SMILESCCc1cc2c(s1)Nc1ccc(F)cc1N=C2N1CCCCC1
InChIInChI=1S/C18H20FN3S/c1-2-13-11-14-17(22-8-4-3-5-9-22)20-16-10-12(19)6-7-15(16)21-18(14)23-13/h6-7,10-11,21H,2-5,8-9H2,1H3
InChIKeyNTMJGBPXLHDTGK-UHFFFAOYSA-N
MW329.44 g/mol
LogP5.07
Rot. Bonds1

About 2-ethyl-7-fluoro-4-piperidin-1-yl-10H-thieno[2,3-b][1,5]benzodiazepine

2-ethyl-7-fluoro-4-piperidin-1-yl-10H-thieno[2,3-b][1,5]benzodiazepine (PubChem CID 135704101) has the molecular formula C18H20FN3S and a molecular weight of 329.44 g/mol. Its IUPAC name is 2-ethyl-7-fluoro-4-piperidin-1-yl-10H-thieno[2,3-b][1,5]benzodiazepine.

Molecular Properties

Compound Name2-ethyl-7-fluoro-4-piperidin-1-yl-10H-thieno[2,3-b][1,5]benzodiazepine
PubChem CID135704101
Molecular FormulaC18H20FN3S
Molecular Weight329.44 g/mol
Exact Mass329.14
IUPAC Name2-ethyl-7-fluoro-4-piperidin-1-yl-10H-thieno[2,3-b][1,5]benzodiazepine
SMILESCCc1cc2c(s1)Nc1ccc(F)cc1N=C2N1CCCCC1
InChIInChI=1S/C18H20FN3S/c1-2-13-11-14-17(22-8-4-3-5-9-22)20-16-10-12(19)6-7-15(16)21-18(14)23-13/h6-7,10-11,21H,2-5,8-9H2,1H3
InChIKeyNTMJGBPXLHDTGK-UHFFFAOYSA-N
XLogP5.07
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.44
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-7-fluoro-4-piperidin-1-yl-10H-thieno[2,3-b][1,5]benzodiazepine?
The IUPAC name of 2-ethyl-7-fluoro-4-piperidin-1-yl-10H-thieno[2,3-b][1,5]benzodiazepine (CID 135704101) is 2-ethyl-7-fluoro-4-piperidin-1-yl-10H-thieno[2,3-b][1,5]benzodiazepine.
What is the SMILES notation for 2-ethyl-7-fluoro-4-piperidin-1-yl-10H-thieno[2,3-b][1,5]benzodiazepine?
The canonical SMILES for 2-ethyl-7-fluoro-4-piperidin-1-yl-10H-thieno[2,3-b][1,5]benzodiazepine is CCc1cc2c(s1)Nc1ccc(F)cc1N=C2N1CCCCC1.
What is the InChIKey of 2-ethyl-7-fluoro-4-piperidin-1-yl-10H-thieno[2,3-b][1,5]benzodiazepine?
The InChIKey is NTMJGBPXLHDTGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3S/c1-2-13-11-14-17(22-8-4-3-5-9-22)20-16-10-12(19)6-7-15(16)21-18(14)23-13/h6-7,10-11,21H,2-5,8-9H2,1H3.
What are the key properties of 2-ethyl-7-fluoro-4-piperidin-1-yl-10H-thieno[2,3-b][1,5]benzodiazepine?
2-ethyl-7-fluoro-4-piperidin-1-yl-10H-thieno[2,3-b][1,5]benzodiazepine has a molecular weight of 329.44 g/mol, XLogP of 5.07, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-7-fluoro-4-piperidin-1-yl-10H-thieno[2,3-b][1,5]benzodiazepine is sourced from PubChem (CID 135704101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).