[5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(1,2,3,4-tetrahydroquinolin-7-yl)-8,9-dihydro-7H-benzo[7]annulen-2-yl] hypofluorite

C33H36F2N2O2 — CID 139396677

About [5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(1,2,3,4-tetrahydroquinolin-7-yl)-8,9-dihydro-7H-benzo[7]annulen-2-yl] hypofluorite

[5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(1,2,3,4-tetrahydroquinolin-7-yl)-8,9-dihydro-7H-benzo[7]annulen-2-yl] hypofluorite (PubChem CID 139396677) has the molecular formula C33H36F2N2O2 and a molecular weight of 530.66 g/mol. Its IUPAC name is [5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(1,2,3,4-tetrahydroquinolin-7-yl)-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-(1,2,3,4-tetrahydroquinolin-7-yl)-8,9-dihydro-7H-benzo[7]annulen-2-yl] hypofluorite
• PubChem CID: 139396677
• Molecular Formula: C33H36F2N2O2
• Molecular Weight: 530.66 g/mol
• Exact Mass: 530.27
• IUPAC Name: [5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(1,2,3,4-tetrahydroquinolin-7-yl)-8,9-dihydro-7H-benzo[7]annulen-2-yl] hypofluorite
• SMILES: FCCCN1CC[C@H](Oc2ccc(C3=C(c4ccc5c(c4)NCCC5)CCCc4cc(OF)ccc43)cc2)C1
• InChI: InChI=1S/C33H36F2N2O2/c34-16-3-18-37-19-15-29(22-37)38-27-11-9-24(10-12-27)33-30(26-8-7-23-5-2-17-36-32(23)21-26)6-1-4-25-20-28(39-35)13-14-31(25)33/h7-14,20-21,29,36H,1-6,15-19,22H2/t29-/m0/s1
• InChIKey: AZKGWJPNDINSGO-LJAQVGFWSA-N
• XLogP: 7.42
• TPSA: 33.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.66
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(1,2,3,4-tetrahydroquinolin-7-yl)-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-(1,2,3,4-tetrahydroquinolin-7-yl)-8,9-dihydro-7H-benzo[7]annulen-2-yl] hypofluorite (CID 139396677) is [5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(1,2,3,4-tetrahydroquinolin-7-yl)-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-(1,2,3,4-tetrahydroquinolin-7-yl)-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-(1,2,3,4-tetrahydroquinolin-7-yl)-8,9-dihydro-7H-benzo[7]annulen-2-yl] hypofluorite is FCCCN1CC[C@H](Oc2ccc(C3=C(c4ccc5c(c4)NCCC5)CCCc4cc(OF)ccc43)cc2)C1.

What is the InChIKey of [5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(1,2,3,4-tetrahydroquinolin-7-yl)-8,9-dihydro-7H-benzo[7]annulen-2-yl] hypofluorite?

The InChIKey is AZKGWJPNDINSGO-LJAQVGFWSA-N. The full InChI is InChI=1S/C33H36F2N2O2/c34-16-3-18-37-19-15-29(22-37)38-27-11-9-24(10-12-27)33-30(26-8-7-23-5-2-17-36-32(23)21-26)6-1-4-25-20-28(39-35)13-14-31(25)33/h7-14,20-21,29,36H,1-6,15-19,22H2/t29-/m0/s1.

What are the key properties of [5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(1,2,3,4-tetrahydroquinolin-7-yl)-8,9-dihydro-7H-benzo[7]annulen-2-yl] hypofluorite?

[5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(1,2,3,4-tetrahydroquinolin-7-yl)-8,9-dihydro-7H-benzo[7]annulen-2-yl] hypofluorite has a molecular weight of 530.66 g/mol, XLogP of 7.42, 8 rotatable bonds, 1 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-(1,2,3,4-tetrahydroquinolin-7-yl)-8,9-dihydro-7H-benzo[7]annulen-2-yl] hypofluorite is sourced from PubChem (CID 139396677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).