1-(2,3-dihydrobenzo[g][1,4]benzoxathiin-8-yl)-3-[3-(3-fluorophenyl)pyrrolidin-1-yl]propan-1-one

C25H24FNO2S — CID 178137534

About 1-(2,3-dihydrobenzo[g][1,4]benzoxathiin-8-yl)-3-[3-(3-fluorophenyl)pyrrolidin-1-yl]propan-1-one

1-(2,3-dihydrobenzo[g][1,4]benzoxathiin-8-yl)-3-[3-(3-fluorophenyl)pyrrolidin-1-yl]propan-1-one (PubChem CID 178137534) has the molecular formula C25H24FNO2S and a molecular weight of 421.54 g/mol. Its IUPAC name is 1-(2,3-dihydrobenzo[g][1,4]benzoxathiin-8-yl)-3-[3-(3-fluorophenyl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-(2,3-dihydrobenzo[g][1,4]benzoxathiin-8-yl)-3-[3-(3-fluorophenyl)pyrrolidin-1-yl]propan-1-one
• PubChem CID: 178137534
• Molecular Formula: C25H24FNO2S
• Molecular Weight: 421.54 g/mol
• Exact Mass: 421.15
• IUPAC Name: 1-(2,3-dihydrobenzo[g][1,4]benzoxathiin-8-yl)-3-[3-(3-fluorophenyl)pyrrolidin-1-yl]propan-1-one
• SMILES: O=C(CCN1CCC(c2cccc(F)c2)C1)c1ccc2cc3c(cc2c1)OCCS3
• InChI: InChI=1S/C25H24FNO2S/c26-22-3-1-2-17(13-22)20-6-8-27(16-20)9-7-23(28)19-5-4-18-15-25-24(14-21(18)12-19)29-10-11-30-25/h1-5,12-15,20H,6-11,16H2
• InChIKey: XEBXRYUIBSOKKK-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 29.54 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	421.54
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydrobenzo[g][1,4]benzoxathiin-8-yl)-3-[3-(3-fluorophenyl)pyrrolidin-1-yl]propan-1-one?

The IUPAC name of 1-(2,3-dihydrobenzo[g][1,4]benzoxathiin-8-yl)-3-[3-(3-fluorophenyl)pyrrolidin-1-yl]propan-1-one (CID 178137534) is 1-(2,3-dihydrobenzo[g][1,4]benzoxathiin-8-yl)-3-[3-(3-fluorophenyl)pyrrolidin-1-yl]propan-1-one.

What is the SMILES notation for 1-(2,3-dihydrobenzo[g][1,4]benzoxathiin-8-yl)-3-[3-(3-fluorophenyl)pyrrolidin-1-yl]propan-1-one?

The canonical SMILES for 1-(2,3-dihydrobenzo[g][1,4]benzoxathiin-8-yl)-3-[3-(3-fluorophenyl)pyrrolidin-1-yl]propan-1-one is O=C(CCN1CCC(c2cccc(F)c2)C1)c1ccc2cc3c(cc2c1)OCCS3.

What is the InChIKey of 1-(2,3-dihydrobenzo[g][1,4]benzoxathiin-8-yl)-3-[3-(3-fluorophenyl)pyrrolidin-1-yl]propan-1-one?

The InChIKey is XEBXRYUIBSOKKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FNO2S/c26-22-3-1-2-17(13-22)20-6-8-27(16-20)9-7-23(28)19-5-4-18-15-25-24(14-21(18)12-19)29-10-11-30-25/h1-5,12-15,20H,6-11,16H2.

What are the key properties of 1-(2,3-dihydrobenzo[g][1,4]benzoxathiin-8-yl)-3-[3-(3-fluorophenyl)pyrrolidin-1-yl]propan-1-one?

1-(2,3-dihydrobenzo[g][1,4]benzoxathiin-8-yl)-3-[3-(3-fluorophenyl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 421.54 g/mol, XLogP of 5.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,3-dihydrobenzo[g][1,4]benzoxathiin-8-yl)-3-[3-(3-fluorophenyl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 178137534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).