N-[1-[4-[1-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide

C23H27FN2O4 — CID 123772776

About N-[1-[4-[1-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide

N-[1-[4-[1-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (PubChem CID 123772776) has the molecular formula C23H27FN2O4 and a molecular weight of 414.48 g/mol. Its IUPAC name is N-[1-[4-[1-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.

Molecular Properties

• Compound Name: N-[1-[4-[1-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
• PubChem CID: 123772776
• Molecular Formula: C23H27FN2O4
• Molecular Weight: 414.48 g/mol
• Exact Mass: 414.20
• IUPAC Name: N-[1-[4-[1-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
• SMILES: CC(=O)NC(C)c1ccc(OC2CCN(c3cc4c(cc3F)OCCCO4)C2)cc1
• InChI: InChI=1S/C23H27FN2O4/c1-15(25-16(2)27)17-4-6-18(7-5-17)30-19-8-9-26(14-19)21-13-23-22(12-20(21)24)28-10-3-11-29-23/h4-7,12-13,15,19H,3,8-11,14H2,1-2H3,(H,25,27)
• InChIKey: BQYIKOFKDONVNP-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 60.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.48
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[1-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?

The IUPAC name of N-[1-[4-[1-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (CID 123772776) is N-[1-[4-[1-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.

What is the SMILES notation for N-[1-[4-[1-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?

The canonical SMILES for N-[1-[4-[1-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is CC(=O)NC(C)c1ccc(OC2CCN(c3cc4c(cc3F)OCCCO4)C2)cc1.

What is the InChIKey of N-[1-[4-[1-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?

The InChIKey is BQYIKOFKDONVNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN2O4/c1-15(25-16(2)27)17-4-6-18(7-5-17)30-19-8-9-26(14-19)21-13-23-22(12-20(21)24)28-10-3-11-29-23/h4-7,12-13,15,19H,3,8-11,14H2,1-2H3,(H,25,27).

What are the key properties of N-[1-[4-[1-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?

N-[1-[4-[1-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide has a molecular weight of 414.48 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-[1-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is sourced from PubChem (CID 123772776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).