6-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one

C22H22FN3O2S — CID 129186540

IUPAC6-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(CCN3CCN(c4cc(F)cc5sccc45)CC3)cc2N1
InChIInChI=1S/C22H22FN3O2S/c23-16-12-19(17-4-10-29-21(17)13-16)26-8-6-25(7-9-26)5-3-15-1-2-20-18(11-15)24-22(27)14-28-20/h1-2,4,10-13H,3,5-9,14H2,(H,24,27)
InChIKeyDTCVWCSOYIFSFR-UHFFFAOYSA-N
MW411.50 g/mol
LogP3.74
Rot. Bonds4

About 6-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one

6-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one (PubChem CID 129186540) has the molecular formula C22H22FN3O2S and a molecular weight of 411.50 g/mol. Its IUPAC name is 6-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one
PubChem CID129186540
Molecular FormulaC22H22FN3O2S
Molecular Weight411.50 g/mol
Exact Mass411.14
IUPAC Name6-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(CCN3CCN(c4cc(F)cc5sccc45)CC3)cc2N1
InChIInChI=1S/C22H22FN3O2S/c23-16-12-19(17-4-10-29-21(17)13-16)26-8-6-25(7-9-26)5-3-15-1-2-20-18(11-15)24-22(27)14-28-20/h1-2,4,10-13H,3,5-9,14H2,(H,24,27)
InChIKeyDTCVWCSOYIFSFR-UHFFFAOYSA-N
XLogP3.74
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one with MolForge

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Related Compounds

6-[3-[4-(7-fluoro-2-methylquinolin-5-yl)piperazin-1-yl]propyl]-4H-1,4-benzoxazin-3-one
CID 10433062
6-[2-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one
CID 10429675
6-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]-4H-1,4-benzoxazin-3-one
CID 58896923
6-[2-[4-(2-phenylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one
CID 10073139
7-[2-(4-phenylpiperazin-1-yl)ethyl]-4H-1,4-benzoxazin-3-one
CID 19752235
1-[7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]cyclohexane-1-carboxylic acid
CID 170172295
6-[2-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one
CID 10023495
6-[3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propyl]-4H-1,4-benzoxazin-3-one
CID 68941662
7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-1-(2-phenylacetyl)-3,4-dihydroquinolin-2-one
CID 169207428
6-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4H-1,4-benzoxazin-3-one
CID 21263905
[7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]-(2-methylprop-2-enyl)carbamic acid
CID 175953034
7-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-quinoline-2-thione
CID 129186535

Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one (CID 129186540) is 6-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one is O=C1COc2ccc(CCN3CCN(c4cc(F)cc5sccc45)CC3)cc2N1.
What is the InChIKey of 6-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is DTCVWCSOYIFSFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O2S/c23-16-12-19(17-4-10-29-21(17)13-16)26-8-6-25(7-9-26)5-3-15-1-2-20-18(11-15)24-22(27)14-28-20/h1-2,4,10-13H,3,5-9,14H2,(H,24,27).
What are the key properties of 6-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one?
6-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 411.50 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 129186540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).