About [5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(3-fluoro-4-pyridinyl)-8,9-dihydro-7H-benzo[7]annulen-2-yl] hypofluorite
[5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(3-fluoro-4-pyridinyl)-8,9-dihydro-7H-benzo[7]annulen-2-yl] hypofluorite (PubChem CID 139397012) has the molecular formula C29H29F3N2O2
and a molecular weight of 494.56 g/mol. Its IUPAC name is [5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(3-fluoro-4-pyridinyl)-8,9-dihydro-7H-benzo[7]annulen-2-yl] hypofluorite.
Molecular Properties
| Compound Name | [5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(3-fluoro-4-pyridinyl)-8,9-dihydro-7H-benzo[7]annulen-2-yl] hypofluorite |
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| PubChem CID | 139397012 |
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| Molecular Formula | C29H29F3N2O2 |
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| Molecular Weight | 494.56 g/mol |
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| Exact Mass | 494.22 |
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| IUPAC Name | [5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(3-fluoro-4-pyridinyl)-8,9-dihydro-7H-benzo[7]annulen-2-yl] hypofluorite |
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| SMILES | FCCCN1CC[C@H](Oc2ccc(C3=C(c4ccncc4F)CCCc4cc(OF)ccc43)cc2)C1 |
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| InChI | InChI=1S/C29H29F3N2O2/c30-13-2-15-34-16-12-24(19-34)35-22-7-5-20(6-8-22)29-25-10-9-23(36-32)17-21(25)3-1-4-27(29)26-11-14-33-18-28(26)31/h5-11,14,17-18,24H,1-4,12-13,15-16,19H2/t24-/m0/s1 |
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| InChIKey | WLLNQRTZYISROH-DEOSSOPVSA-N |
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| XLogP | 6.59 |
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| TPSA | 34.59 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 494.56 |
| LogP ≤ 5 | 6.59 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Analyze [5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(3-fluoro-4-pyridinyl)-8,9-dihydro-7H-benzo[7]annulen-2-yl] hypofluorite with MolForge
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Frequently Asked Questions
What is the IUPAC name of [5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(3-fluoro-4-pyridinyl)-8,9-dihydro-7H-benzo[7]annulen-2-yl] hypofluorite?
The IUPAC name of [5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(3-fluoro-4-pyridinyl)-8,9-dihydro-7H-benzo[7]annulen-2-yl] hypofluorite (CID 139397012) is [5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(3-fluoro-4-pyridinyl)-8,9-dihydro-7H-benzo[7]annulen-2-yl] hypofluorite.
What is the SMILES notation for [5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(3-fluoro-4-pyridinyl)-8,9-dihydro-7H-benzo[7]annulen-2-yl] hypofluorite?
The canonical SMILES for [5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(3-fluoro-4-pyridinyl)-8,9-dihydro-7H-benzo[7]annulen-2-yl] hypofluorite is FCCCN1CC[C@H](Oc2ccc(C3=C(c4ccncc4F)CCCc4cc(OF)ccc43)cc2)C1.
What is the InChIKey of [5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(3-fluoro-4-pyridinyl)-8,9-dihydro-7H-benzo[7]annulen-2-yl] hypofluorite?
The InChIKey is WLLNQRTZYISROH-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H29F3N2O2/c30-13-2-15-34-16-12-24(19-34)35-22-7-5-20(6-8-22)29-25-10-9-23(36-32)17-21(25)3-1-4-27(29)26-11-14-33-18-28(26)31/h5-11,14,17-18,24H,1-4,12-13,15-16,19H2/t24-/m0/s1.
What are the key properties of [5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(3-fluoro-4-pyridinyl)-8,9-dihydro-7H-benzo[7]annulen-2-yl] hypofluorite?
[5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(3-fluoro-4-pyridinyl)-8,9-dihydro-7H-benzo[7]annulen-2-yl] hypofluorite has a molecular weight of 494.56 g/mol, XLogP of 6.59, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(3-fluoro-4-pyridinyl)-8,9-dihydro-7H-benzo[7]annulen-2-yl] hypofluorite is sourced from PubChem (CID 139397012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).