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

C31H35FN2O2 — CID 130357543

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

5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(4-methoxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-amine (PubChem CID 130357543) has the molecular formula C31H35FN2O2 and a molecular weight of 486.63 g/mol. Its IUPAC name is 5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(4-methoxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-amine.

Molecular Properties

• Compound Name: 5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(4-methoxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-amine
• PubChem CID: 130357543
• Molecular Formula: C31H35FN2O2
• Molecular Weight: 486.63 g/mol
• Exact Mass: 486.27
• IUPAC Name: 5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(4-methoxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-amine
• SMILES: COc1ccc(C2=C(c3ccc(OC4CCN(CCCF)C4)cc3)c3ccc(N)cc3CCC2)cc1
• InChI: InChI=1S/C31H35FN2O2/c1-35-26-11-6-22(7-12-26)29-5-2-4-24-20-25(33)10-15-30(24)31(29)23-8-13-27(14-9-23)36-28-16-19-34(21-28)18-3-17-32/h6-15,20,28H,2-5,16-19,21,33H2,1H3
• InChIKey: DSQGIYCYZYMQAI-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 47.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.63
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(4-methoxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-amine?

The IUPAC name of 5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(4-methoxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-amine (CID 130357543) is 5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(4-methoxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-amine.

What is the SMILES notation for 5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(4-methoxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-amine?

The canonical SMILES for 5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(4-methoxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-amine is COc1ccc(C2=C(c3ccc(OC4CCN(CCCF)C4)cc3)c3ccc(N)cc3CCC2)cc1.

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

The InChIKey is DSQGIYCYZYMQAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35FN2O2/c1-35-26-11-6-22(7-12-26)29-5-2-4-24-20-25(33)10-15-30(24)31(29)23-8-13-27(14-9-23)36-28-16-19-34(21-28)18-3-17-32/h6-15,20,28H,2-5,16-19,21,33H2,1H3.

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

5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(4-methoxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-amine has a molecular weight of 486.63 g/mol, XLogP of 6.39, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(4-methoxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-amine is sourced from PubChem (CID 130357543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).