6-[4-[4-(2-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]butyl]-3,4-dihydro-1H-quinolin-2-one

C25H28FN3OS — CID 129186520

IUPAC6-[4-[4-(2-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]butyl]-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2cc(CCCCN3CCN(c4cccc5sc(F)cc45)CC3)ccc2N1
InChIInChI=1S/C25H28FN3OS/c26-24-17-20-22(5-3-6-23(20)31-24)29-14-12-28(13-15-29)11-2-1-4-18-7-9-21-19(16-18)8-10-25(30)27-21/h3,5-7,9,16-17H,1-2,4,8,10-15H2,(H,27,30)
InChIKeyBCQDQVRXJROXMU-UHFFFAOYSA-N
MW437.58 g/mol
LogP5.07
Rot. Bonds6

About 6-[4-[4-(2-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]butyl]-3,4-dihydro-1H-quinolin-2-one

6-[4-[4-(2-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]butyl]-3,4-dihydro-1H-quinolin-2-one (PubChem CID 129186520) has the molecular formula C25H28FN3OS and a molecular weight of 437.58 g/mol. Its IUPAC name is 6-[4-[4-(2-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]butyl]-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name6-[4-[4-(2-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]butyl]-3,4-dihydro-1H-quinolin-2-one
PubChem CID129186520
Molecular FormulaC25H28FN3OS
Molecular Weight437.58 g/mol
Exact Mass437.19
IUPAC Name6-[4-[4-(2-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]butyl]-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2cc(CCCCN3CCN(c4cccc5sc(F)cc45)CC3)ccc2N1
InChIInChI=1S/C25H28FN3OS/c26-24-17-20-22(5-3-6-23(20)31-24)29-14-12-28(13-15-29)11-2-1-4-18-7-9-21-19(16-18)8-10-25(30)27-21/h3,5-7,9,16-17H,1-2,4,8,10-15H2,(H,27,30)
InChIKeyBCQDQVRXJROXMU-UHFFFAOYSA-N
XLogP5.07
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.58
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 6-[4-[4-(2-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]butyl]-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 6-[4-[4-(2-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]butyl]-3,4-dihydro-1H-quinolin-2-one (CID 129186520) is 6-[4-[4-(2-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]butyl]-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 6-[4-[4-(2-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]butyl]-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 6-[4-[4-(2-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]butyl]-3,4-dihydro-1H-quinolin-2-one is O=C1CCc2cc(CCCCN3CCN(c4cccc5sc(F)cc45)CC3)ccc2N1.
What is the InChIKey of 6-[4-[4-(2-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]butyl]-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is BCQDQVRXJROXMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3OS/c26-24-17-20-22(5-3-6-23(20)31-24)29-14-12-28(13-15-29)11-2-1-4-18-7-9-21-19(16-18)8-10-25(30)27-21/h3,5-7,9,16-17H,1-2,4,8,10-15H2,(H,27,30).
What are the key properties of 6-[4-[4-(2-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]butyl]-3,4-dihydro-1H-quinolin-2-one?
6-[4-[4-(2-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]butyl]-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 437.58 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[4-(2-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]butyl]-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 129186520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).