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

C20H25FN4OS — CID 69211771

IUPAC8-fluoro-4-[3-(3-methoxypropyl)piperazin-1-yl]-2-methyl-10H-thieno[2,3-b][1,5]benzodiazepine
SMILESCOCCCC1CN(C2=Nc3ccc(F)cc3Nc3sc(C)cc32)CCN1
InChIInChI=1S/C20H25FN4OS/c1-13-10-16-19(25-8-7-22-15(12-25)4-3-9-26-2)23-17-6-5-14(21)11-18(17)24-20(16)27-13/h5-6,10-11,15,22,24H,3-4,7-9,12H2,1-2H3
InChIKeyFJADGRUTBASLDS-UHFFFAOYSA-N
MW388.51 g/mol
LogP4.03
Rot. Bonds4

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

8-fluoro-4-[3-(3-methoxypropyl)piperazin-1-yl]-2-methyl-10H-thieno[2,3-b][1,5]benzodiazepine (PubChem CID 69211771) has the molecular formula C20H25FN4OS and a molecular weight of 388.51 g/mol. Its IUPAC name is 8-fluoro-4-[3-(3-methoxypropyl)piperazin-1-yl]-2-methyl-10H-thieno[2,3-b][1,5]benzodiazepine.

Molecular Properties

Compound Name8-fluoro-4-[3-(3-methoxypropyl)piperazin-1-yl]-2-methyl-10H-thieno[2,3-b][1,5]benzodiazepine
PubChem CID69211771
Molecular FormulaC20H25FN4OS
Molecular Weight388.51 g/mol
Exact Mass388.17
IUPAC Name8-fluoro-4-[3-(3-methoxypropyl)piperazin-1-yl]-2-methyl-10H-thieno[2,3-b][1,5]benzodiazepine
SMILESCOCCCC1CN(C2=Nc3ccc(F)cc3Nc3sc(C)cc32)CCN1
InChIInChI=1S/C20H25FN4OS/c1-13-10-16-19(25-8-7-22-15(12-25)4-3-9-26-2)23-17-6-5-14(21)11-18(17)24-20(16)27-13/h5-6,10-11,15,22,24H,3-4,7-9,12H2,1-2H3
InChIKeyFJADGRUTBASLDS-UHFFFAOYSA-N
XLogP4.03
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-4-[3-(3-methoxypropyl)piperazin-1-yl]-2-methyl-10H-thieno[2,3-b][1,5]benzodiazepine?
The IUPAC name of 8-fluoro-4-[3-(3-methoxypropyl)piperazin-1-yl]-2-methyl-10H-thieno[2,3-b][1,5]benzodiazepine (CID 69211771) is 8-fluoro-4-[3-(3-methoxypropyl)piperazin-1-yl]-2-methyl-10H-thieno[2,3-b][1,5]benzodiazepine.
What is the SMILES notation for 8-fluoro-4-[3-(3-methoxypropyl)piperazin-1-yl]-2-methyl-10H-thieno[2,3-b][1,5]benzodiazepine?
The canonical SMILES for 8-fluoro-4-[3-(3-methoxypropyl)piperazin-1-yl]-2-methyl-10H-thieno[2,3-b][1,5]benzodiazepine is COCCCC1CN(C2=Nc3ccc(F)cc3Nc3sc(C)cc32)CCN1.
What is the InChIKey of 8-fluoro-4-[3-(3-methoxypropyl)piperazin-1-yl]-2-methyl-10H-thieno[2,3-b][1,5]benzodiazepine?
The InChIKey is FJADGRUTBASLDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN4OS/c1-13-10-16-19(25-8-7-22-15(12-25)4-3-9-26-2)23-17-6-5-14(21)11-18(17)24-20(16)27-13/h5-6,10-11,15,22,24H,3-4,7-9,12H2,1-2H3.
What are the key properties of 8-fluoro-4-[3-(3-methoxypropyl)piperazin-1-yl]-2-methyl-10H-thieno[2,3-b][1,5]benzodiazepine?
8-fluoro-4-[3-(3-methoxypropyl)piperazin-1-yl]-2-methyl-10H-thieno[2,3-b][1,5]benzodiazepine has a molecular weight of 388.51 g/mol, XLogP of 4.03, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-4-[3-(3-methoxypropyl)piperazin-1-yl]-2-methyl-10H-thieno[2,3-b][1,5]benzodiazepine is sourced from PubChem (CID 69211771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).