7-[2-[4-(2-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one

C23H30FN3OS — CID 138374855

IUPAC7-[2-[4-(2-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one
SMILESO=C1CCC2CCC(CCN3CCN(c4cccc5sc(F)cc45)CC3)CC2N1
InChIInChI=1S/C23H30FN3OS/c24-22-15-18-20(2-1-3-21(18)29-22)27-12-10-26(11-13-27)9-8-16-4-5-17-6-7-23(28)25-19(17)14-16/h1-3,15-17,19H,4-14H2,(H,25,28)
InChIKeyFOFBJPJAWPNSCZ-UHFFFAOYSA-N
MW415.58 g/mol
LogP4.25
Rot. Bonds4

About 7-[2-[4-(2-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one

7-[2-[4-(2-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one (PubChem CID 138374855) has the molecular formula C23H30FN3OS and a molecular weight of 415.58 g/mol. Its IUPAC name is 7-[2-[4-(2-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one.

Molecular Properties

Compound Name7-[2-[4-(2-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one
PubChem CID138374855
Molecular FormulaC23H30FN3OS
Molecular Weight415.58 g/mol
Exact Mass415.21
IUPAC Name7-[2-[4-(2-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one
SMILESO=C1CCC2CCC(CCN3CCN(c4cccc5sc(F)cc45)CC3)CC2N1
InChIInChI=1S/C23H30FN3OS/c24-22-15-18-20(2-1-3-21(18)29-22)27-12-10-26(11-13-27)9-8-16-4-5-17-6-7-23(28)25-19(17)14-16/h1-3,15-17,19H,4-14H2,(H,25,28)
InChIKeyFOFBJPJAWPNSCZ-UHFFFAOYSA-N
XLogP4.25
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.58
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 7-[2-[4-(2-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[2-[4-(2-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one?
The IUPAC name of 7-[2-[4-(2-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one (CID 138374855) is 7-[2-[4-(2-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one.
What is the SMILES notation for 7-[2-[4-(2-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one?
The canonical SMILES for 7-[2-[4-(2-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one is O=C1CCC2CCC(CCN3CCN(c4cccc5sc(F)cc45)CC3)CC2N1.
What is the InChIKey of 7-[2-[4-(2-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one?
The InChIKey is FOFBJPJAWPNSCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN3OS/c24-22-15-18-20(2-1-3-21(18)29-22)27-12-10-26(11-13-27)9-8-16-4-5-17-6-7-23(28)25-19(17)14-16/h1-3,15-17,19H,4-14H2,(H,25,28).
What are the key properties of 7-[2-[4-(2-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one?
7-[2-[4-(2-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one has a molecular weight of 415.58 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[4-(2-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one is sourced from PubChem (CID 138374855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).