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

C34H37FN2O2 — CID 156716242

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

N-[5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-phenyl-8,9-dihydro-7H-benzo[7]annulen-2-yl]cyclopropanecarboxamide (PubChem CID 156716242) has the molecular formula C34H37FN2O2 and a molecular weight of 524.68 g/mol. Its IUPAC name is N-[5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-phenyl-8,9-dihydro-7H-benzo[7]annulen-2-yl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-phenyl-8,9-dihydro-7H-benzo[7]annulen-2-yl]cyclopropanecarboxamide
• PubChem CID: 156716242
• Molecular Formula: C34H37FN2O2
• Molecular Weight: 524.68 g/mol
• Exact Mass: 524.28
• IUPAC Name: N-[5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-phenyl-8,9-dihydro-7H-benzo[7]annulen-2-yl]cyclopropanecarboxamide
• SMILES: O=C(Nc1ccc2c(c1)CCCC(c1ccccc1)=C2c1ccc(OC2CCN(CCCF)C2)cc1)C1CC1
• InChI: InChI=1S/C34H37FN2O2/c35-19-5-20-37-21-18-30(23-37)39-29-15-12-25(13-16-29)33-31(24-6-2-1-3-7-24)9-4-8-27-22-28(14-17-32(27)33)36-34(38)26-10-11-26/h1-3,6-7,12-17,22,26,30H,4-5,8-11,18-21,23H2,(H,36,38)
• InChIKey: BBYNLXZZYFDNOK-UHFFFAOYSA-N
• XLogP: 7.14
• TPSA: 41.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.68
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-phenyl-8,9-dihydro-7H-benzo[7]annulen-2-yl]cyclopropanecarboxamide (CID 156716242) is N-[5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-phenyl-8,9-dihydro-7H-benzo[7]annulen-2-yl]cyclopropanecarboxamide.

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

The canonical SMILES for N-[5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-phenyl-8,9-dihydro-7H-benzo[7]annulen-2-yl]cyclopropanecarboxamide is O=C(Nc1ccc2c(c1)CCCC(c1ccccc1)=C2c1ccc(OC2CCN(CCCF)C2)cc1)C1CC1.

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

The InChIKey is BBYNLXZZYFDNOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37FN2O2/c35-19-5-20-37-21-18-30(23-37)39-29-15-12-25(13-16-29)33-31(24-6-2-1-3-7-24)9-4-8-27-22-28(14-17-32(27)33)36-34(38)26-10-11-26/h1-3,6-7,12-17,22,26,30H,4-5,8-11,18-21,23H2,(H,36,38).

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

N-[5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-phenyl-8,9-dihydro-7H-benzo[7]annulen-2-yl]cyclopropanecarboxamide has a molecular weight of 524.68 g/mol, XLogP of 7.14, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-phenyl-8,9-dihydro-7H-benzo[7]annulen-2-yl]cyclopropanecarboxamide is sourced from PubChem (CID 156716242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).