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

C33H34FN3O2 — CID 166841652

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

1-[6-(1,3-benzoxazol-5-yl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl]ethenamine (PubChem CID 166841652) has the molecular formula C33H34FN3O2 and a molecular weight of 523.65 g/mol. Its IUPAC name is 1-[6-(1,3-benzoxazol-5-yl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl]ethenamine.

Molecular Properties

• Compound Name: 1-[6-(1,3-benzoxazol-5-yl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl]ethenamine
• PubChem CID: 166841652
• Molecular Formula: C33H34FN3O2
• Molecular Weight: 523.65 g/mol
• Exact Mass: 523.26
• IUPAC Name: 1-[6-(1,3-benzoxazol-5-yl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl]ethenamine
• SMILES: C=C(N)c1ccc2c(c1)CCCC(c1ccc3ocnc3c1)=C2c1ccc(OC2CCN(CCCF)C2)cc1
• InChI: InChI=1S/C33H34FN3O2/c1-22(35)24-8-12-30-25(18-24)4-2-5-29(26-9-13-32-31(19-26)36-21-38-32)33(30)23-6-10-27(11-7-23)39-28-14-17-37(20-28)16-3-15-34/h6-13,18-19,21,28H,1-5,14-17,20,35H2
• InChIKey: UZGFPGFHOCHRJW-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 64.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.65
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[6-(1,3-benzoxazol-5-yl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl]ethenamine (CID 166841652) is 1-[6-(1,3-benzoxazol-5-yl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl]ethenamine.

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

The canonical SMILES for 1-[6-(1,3-benzoxazol-5-yl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl]ethenamine is C=C(N)c1ccc2c(c1)CCCC(c1ccc3ocnc3c1)=C2c1ccc(OC2CCN(CCCF)C2)cc1.

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

The InChIKey is UZGFPGFHOCHRJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34FN3O2/c1-22(35)24-8-12-30-25(18-24)4-2-5-29(26-9-13-32-31(19-26)36-21-38-32)33(30)23-6-10-27(11-7-23)39-28-14-17-37(20-28)16-3-15-34/h6-13,18-19,21,28H,1-5,14-17,20,35H2.

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

1-[6-(1,3-benzoxazol-5-yl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl]ethenamine has a molecular weight of 523.65 g/mol, XLogP of 6.87, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-(1,3-benzoxazol-5-yl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl]ethenamine is sourced from PubChem (CID 166841652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).