6-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-7-fluoro-4H-1,4-benzoxazin-3-one

C22H22FN3O2S — CID 129186521

IUPAC6-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-7-fluoro-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2cc(F)c(CCN3CCN(c4cccc5sccc45)CC3)cc2N1
InChIInChI=1S/C22H22FN3O2S/c23-17-13-20-18(24-22(27)14-28-20)12-15(17)4-6-25-7-9-26(10-8-25)19-2-1-3-21-16(19)5-11-29-21/h1-3,5,11-13H,4,6-10,14H2,(H,24,27)
InChIKeyMAVKXNFNVZFXTG-UHFFFAOYSA-N
MW411.50 g/mol
LogP3.74
Rot. Bonds4

About 6-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-7-fluoro-4H-1,4-benzoxazin-3-one

6-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-7-fluoro-4H-1,4-benzoxazin-3-one (PubChem CID 129186521) has the molecular formula C22H22FN3O2S and a molecular weight of 411.50 g/mol. Its IUPAC name is 6-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-7-fluoro-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-7-fluoro-4H-1,4-benzoxazin-3-one
PubChem CID129186521
Molecular FormulaC22H22FN3O2S
Molecular Weight411.50 g/mol
Exact Mass411.14
IUPAC Name6-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-7-fluoro-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2cc(F)c(CCN3CCN(c4cccc5sccc45)CC3)cc2N1
InChIInChI=1S/C22H22FN3O2S/c23-17-13-20-18(24-22(27)14-28-20)12-15(17)4-6-25-7-9-26(10-8-25)19-2-1-3-21-16(19)5-11-29-21/h1-3,5,11-13H,4,6-10,14H2,(H,24,27)
InChIKeyMAVKXNFNVZFXTG-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-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-7-fluoro-4H-1,4-benzoxazin-3-one with MolForge

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Related Compounds

Brexpiprazole
CID 11978813
4-[4-[4-(1-Benzothiophen-4-yl)piperazin-1-yl]butyl]-1,4-benzoxazin-3-one
CID 162646896
7-[4-(4-benzo[b]thiophen-4-yl-piperazin-1-yl)butoxy]-3,4-dihydro-1H-quinolin-2-one
CID 11857245
7-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3,4-dihydro-1H-quinolin-2-one
CID 11978815
7-[(E)-4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]but-2-enoxy]-3,4-dihydro-1H-quinolin-2-one
CID 24968726
1-[7-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 122172694
US10174011, Example 72
CID 129186525
US10174011, Example 78
CID 129186540
US10174011, Example 139
CID 138374890
2-(2,6-Dimethyl-3-oxo-2,3-dihydro-benzo[1,4]oxazin-4-yl)-N-thiophen-2-ylmethyl-acetamide
CID 3225034
2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(thiophen-2-ylmethyl)propanamide
CID 4694891
2-(2-ethyl-6-methyl-3-oxo(2H-benzo[e]1,4-oxazaperhydroin-4-yl))-N-(2-thienylme thyl)acetamide
CID 3155042

Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-7-fluoro-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-7-fluoro-4H-1,4-benzoxazin-3-one (CID 129186521) is 6-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-7-fluoro-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-7-fluoro-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-7-fluoro-4H-1,4-benzoxazin-3-one is O=C1COc2cc(F)c(CCN3CCN(c4cccc5sccc45)CC3)cc2N1.
What is the InChIKey of 6-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-7-fluoro-4H-1,4-benzoxazin-3-one?
The InChIKey is MAVKXNFNVZFXTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O2S/c23-17-13-20-18(24-22(27)14-28-20)12-15(17)4-6-25-7-9-26(10-8-25)19-2-1-3-21-16(19)5-11-29-21/h1-3,5,11-13H,4,6-10,14H2,(H,24,27).
What are the key properties of 6-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-7-fluoro-4H-1,4-benzoxazin-3-one?
6-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-7-fluoro-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-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-7-fluoro-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 129186521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).