4-bromo-7-fluoro-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzoxepin-8-ol

C23H24BrF2NO3 — CID 134520914

About 4-bromo-7-fluoro-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzoxepin-8-ol

4-bromo-7-fluoro-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzoxepin-8-ol (PubChem CID 134520914) has the molecular formula C23H24BrF2NO3 and a molecular weight of 480.35 g/mol. Its IUPAC name is 4-bromo-7-fluoro-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzoxepin-8-ol.

Molecular Properties

• Compound Name: 4-bromo-7-fluoro-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzoxepin-8-ol
• PubChem CID: 134520914
• Molecular Formula: C23H24BrF2NO3
• Molecular Weight: 480.35 g/mol
• Exact Mass: 479.09
• IUPAC Name: 4-bromo-7-fluoro-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzoxepin-8-ol
• SMILES: Oc1cc2c(cc1F)C(c1ccc(OC3CCN(CCCF)C3)cc1)=C(Br)CCO2
• InChI: InChI=1S/C23H24BrF2NO3/c24-19-7-11-29-22-13-21(28)20(26)12-18(22)23(19)15-2-4-16(5-3-15)30-17-6-10-27(14-17)9-1-8-25/h2-5,12-13,17,28H,1,6-11,14H2
• InChIKey: JBMOTMSGZLFSRU-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 41.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.35
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-bromo-7-fluoro-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzoxepin-8-ol?

The IUPAC name of 4-bromo-7-fluoro-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzoxepin-8-ol (CID 134520914) is 4-bromo-7-fluoro-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzoxepin-8-ol.

What is the SMILES notation for 4-bromo-7-fluoro-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzoxepin-8-ol?

The canonical SMILES for 4-bromo-7-fluoro-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzoxepin-8-ol is Oc1cc2c(cc1F)C(c1ccc(OC3CCN(CCCF)C3)cc1)=C(Br)CCO2.

What is the InChIKey of 4-bromo-7-fluoro-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzoxepin-8-ol?

The InChIKey is JBMOTMSGZLFSRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrF2NO3/c24-19-7-11-29-22-13-21(28)20(26)12-18(22)23(19)15-2-4-16(5-3-15)30-17-6-10-27(14-17)9-1-8-25/h2-5,12-13,17,28H,1,6-11,14H2.

What are the key properties of 4-bromo-7-fluoro-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzoxepin-8-ol?

4-bromo-7-fluoro-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzoxepin-8-ol has a molecular weight of 480.35 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-7-fluoro-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzoxepin-8-ol is sourced from PubChem (CID 134520914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).