4-bromo-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-ol

C23H25BrFNO2S — CID 134520948

About 4-bromo-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-ol

4-bromo-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-ol (PubChem CID 134520948) has the molecular formula C23H25BrFNO2S and a molecular weight of 478.43 g/mol. Its IUPAC name is 4-bromo-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-ol.

Molecular Properties

• Compound Name: 4-bromo-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-ol
• PubChem CID: 134520948
• Molecular Formula: C23H25BrFNO2S
• Molecular Weight: 478.43 g/mol
• Exact Mass: 477.08
• IUPAC Name: 4-bromo-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-ol
• SMILES: Oc1ccc2c(c1)SCCC(Br)=C2c1ccc(O[C@H]2CCN(CCCF)C2)cc1
• InChI: InChI=1S/C23H25BrFNO2S/c24-21-9-13-29-22-14-17(27)4-7-20(22)23(21)16-2-5-18(6-3-16)28-19-8-12-26(15-19)11-1-10-25/h2-7,14,19,27H,1,8-13,15H2/t19-/m0/s1
• InChIKey: XCZNQDQBRYTZDX-IBGZPJMESA-N
• XLogP: 5.86
• TPSA: 32.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.43
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-ol?

The IUPAC name of 4-bromo-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-ol (CID 134520948) is 4-bromo-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-ol.

What is the SMILES notation for 4-bromo-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-ol?

The canonical SMILES for 4-bromo-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-ol is Oc1ccc2c(c1)SCCC(Br)=C2c1ccc(O[C@H]2CCN(CCCF)C2)cc1.

What is the InChIKey of 4-bromo-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-ol?

The InChIKey is XCZNQDQBRYTZDX-IBGZPJMESA-N. The full InChI is InChI=1S/C23H25BrFNO2S/c24-21-9-13-29-22-14-17(27)4-7-20(22)23(21)16-2-5-18(6-3-16)28-19-8-12-26(15-19)11-1-10-25/h2-7,14,19,27H,1,8-13,15H2/t19-/m0/s1.

What are the key properties of 4-bromo-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-ol?

4-bromo-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-ol has a molecular weight of 478.43 g/mol, XLogP of 5.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-ol is sourced from PubChem (CID 134520948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).