2-(2-fluorophenyl)-N-[2-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenoxy]ethyl]ethanamine

C34H44FN3O4 — CID 59457351

About 2-(2-fluorophenyl)-N-[2-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenoxy]ethyl]ethanamine

2-(2-fluorophenyl)-N-[2-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenoxy]ethyl]ethanamine (PubChem CID 59457351) has the molecular formula C34H44FN3O4 and a molecular weight of 577.74 g/mol. Its IUPAC name is 2-(2-fluorophenyl)-N-[2-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenoxy]ethyl]ethanamine.

Molecular Properties

• Compound Name: 2-(2-fluorophenyl)-N-[2-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenoxy]ethyl]ethanamine
• PubChem CID: 59457351
• Molecular Formula: C34H44FN3O4
• Molecular Weight: 577.74 g/mol
• Exact Mass: 577.33
• IUPAC Name: 2-(2-fluorophenyl)-N-[2-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenoxy]ethyl]ethanamine
• SMILES: COCCCN1CCOc2ccc(CO[C@H]3CNCC[C@@H]3c3ccc(OCCNCCc4ccccc4F)cc3)cc21
• InChI: InChI=1S/C34H44FN3O4/c1-39-20-4-18-38-19-22-41-33-12-7-26(23-32(33)38)25-42-34-24-37-16-14-30(34)27-8-10-29(11-9-27)40-21-17-36-15-13-28-5-2-3-6-31(28)35/h2-3,5-12,23,30,34,36-37H,4,13-22,24-25H2,1H3/t30-,34+/m1/s1
• InChIKey: YCFYJMKDACQDLU-HKFHRXRESA-N
• XLogP: 4.93
• TPSA: 64.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.74
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenyl)-N-[2-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenoxy]ethyl]ethanamine?

The IUPAC name of 2-(2-fluorophenyl)-N-[2-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenoxy]ethyl]ethanamine (CID 59457351) is 2-(2-fluorophenyl)-N-[2-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenoxy]ethyl]ethanamine.

What is the SMILES notation for 2-(2-fluorophenyl)-N-[2-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenoxy]ethyl]ethanamine?

The canonical SMILES for 2-(2-fluorophenyl)-N-[2-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenoxy]ethyl]ethanamine is COCCCN1CCOc2ccc(CO[C@H]3CNCC[C@@H]3c3ccc(OCCNCCc4ccccc4F)cc3)cc21.

What is the InChIKey of 2-(2-fluorophenyl)-N-[2-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenoxy]ethyl]ethanamine?

The InChIKey is YCFYJMKDACQDLU-HKFHRXRESA-N. The full InChI is InChI=1S/C34H44FN3O4/c1-39-20-4-18-38-19-22-41-33-12-7-26(23-32(33)38)25-42-34-24-37-16-14-30(34)27-8-10-29(11-9-27)40-21-17-36-15-13-28-5-2-3-6-31(28)35/h2-3,5-12,23,30,34,36-37H,4,13-22,24-25H2,1H3/t30-,34+/m1/s1.

What are the key properties of 2-(2-fluorophenyl)-N-[2-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenoxy]ethyl]ethanamine?

2-(2-fluorophenyl)-N-[2-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenoxy]ethyl]ethanamine has a molecular weight of 577.74 g/mol, XLogP of 4.93, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-fluorophenyl)-N-[2-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenoxy]ethyl]ethanamine is sourced from PubChem (CID 59457351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).