6-[[(3R,4R)-4-[4-[3-[(2-fluorophenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine

C34H43FN2O5 — CID 59457249

About 6-[[(3R,4R)-4-[4-[3-[(2-fluorophenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine

6-[[(3R,4R)-4-[4-[3-[(2-fluorophenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine (PubChem CID 59457249) has the molecular formula C34H43FN2O5 and a molecular weight of 578.73 g/mol. Its IUPAC name is 6-[[(3R,4R)-4-[4-[3-[(2-fluorophenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

• Compound Name: 6-[[(3R,4R)-4-[4-[3-[(2-fluorophenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine
• PubChem CID: 59457249
• Molecular Formula: C34H43FN2O5
• Molecular Weight: 578.73 g/mol
• Exact Mass: 578.32
• IUPAC Name: 6-[[(3R,4R)-4-[4-[3-[(2-fluorophenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine
• SMILES: COCCCN1CCOc2ccc(CO[C@H]3CNCC[C@@H]3c3ccc(OCCCOCc4ccccc4F)cc3)cc21
• InChI: InChI=1S/C34H43FN2O5/c1-38-18-4-16-37-17-21-41-33-13-8-26(22-32(33)37)24-42-34-23-36-15-14-30(34)27-9-11-29(12-10-27)40-20-5-19-39-25-28-6-2-3-7-31(28)35/h2-3,6-13,22,30,34,36H,4-5,14-21,23-25H2,1H3/t30-,34+/m1/s1
• InChIKey: FPCLXCQFSHGAOJ-HKFHRXRESA-N
• XLogP: 5.71
• TPSA: 61.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.73
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
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 6-[[(3R,4R)-4-[4-[3-[(2-fluorophenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine?

The IUPAC name of 6-[[(3R,4R)-4-[4-[3-[(2-fluorophenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine (CID 59457249) is 6-[[(3R,4R)-4-[4-[3-[(2-fluorophenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine.

What is the SMILES notation for 6-[[(3R,4R)-4-[4-[3-[(2-fluorophenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine?

The canonical SMILES for 6-[[(3R,4R)-4-[4-[3-[(2-fluorophenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine is COCCCN1CCOc2ccc(CO[C@H]3CNCC[C@@H]3c3ccc(OCCCOCc4ccccc4F)cc3)cc21.

What is the InChIKey of 6-[[(3R,4R)-4-[4-[3-[(2-fluorophenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine?

The InChIKey is FPCLXCQFSHGAOJ-HKFHRXRESA-N. The full InChI is InChI=1S/C34H43FN2O5/c1-38-18-4-16-37-17-21-41-33-13-8-26(22-32(33)37)24-42-34-23-36-15-14-30(34)27-9-11-29(12-10-27)40-20-5-19-39-25-28-6-2-3-7-31(28)35/h2-3,6-13,22,30,34,36H,4-5,14-21,23-25H2,1H3/t30-,34+/m1/s1.

What are the key properties of 6-[[(3R,4R)-4-[4-[3-[(2-fluorophenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine?

6-[[(3R,4R)-4-[4-[3-[(2-fluorophenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine has a molecular weight of 578.73 g/mol, XLogP of 5.71, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(3R,4R)-4-[4-[3-[(2-fluorophenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 59457249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).