2-fluoro-3-[(3S)-4-(4-methoxyphenyl)piperidin-3-yl]oxypropan-1-ol;[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methanol

C28H41FN2O6 — CID 143507299

About 2-fluoro-3-[(3S)-4-(4-methoxyphenyl)piperidin-3-yl]oxypropan-1-ol;[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methanol

2-fluoro-3-[(3S)-4-(4-methoxyphenyl)piperidin-3-yl]oxypropan-1-ol;[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methanol (PubChem CID 143507299) has the molecular formula C28H41FN2O6 and a molecular weight of 520.64 g/mol. Its IUPAC name is 2-fluoro-3-[(3S)-4-(4-methoxyphenyl)piperidin-3-yl]oxypropan-1-ol;[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methanol.

Molecular Properties

• Compound Name: 2-fluoro-3-[(3S)-4-(4-methoxyphenyl)piperidin-3-yl]oxypropan-1-ol;[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methanol
• PubChem CID: 143507299
• Molecular Formula: C28H41FN2O6
• Molecular Weight: 520.64 g/mol
• Exact Mass: 520.29
• IUPAC Name: 2-fluoro-3-[(3S)-4-(4-methoxyphenyl)piperidin-3-yl]oxypropan-1-ol;[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methanol
• SMILES: COCCCN1CCOc2ccc(CO)cc21.COc1ccc(C2CCNC[C@H]2OCC(F)CO)cc1
• InChI: InChI=1S/C15H22FNO3.C13H19NO3/c1-19-13-4-2-11(3-5-13)14-6-7-17-8-15(14)20-10-12(16)9-18;1-16-7-2-5-14-6-8-17-13-4-3-11(10-15)9-12(13)14/h2-5,12,14-15,17-18H,6-10H2,1H3;3-4,9,15H,2,5-8,10H2,1H3/t12?,14?,15-;/m1./s1
• InChIKey: BAEADMDJNONKBK-IFQFFPGKSA-N
• XLogP: 2.90
• TPSA: 92.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.64
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-[(3S)-4-(4-methoxyphenyl)piperidin-3-yl]oxypropan-1-ol;[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methanol?

The IUPAC name of 2-fluoro-3-[(3S)-4-(4-methoxyphenyl)piperidin-3-yl]oxypropan-1-ol;[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methanol (CID 143507299) is 2-fluoro-3-[(3S)-4-(4-methoxyphenyl)piperidin-3-yl]oxypropan-1-ol;[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methanol.

What is the SMILES notation for 2-fluoro-3-[(3S)-4-(4-methoxyphenyl)piperidin-3-yl]oxypropan-1-ol;[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methanol?

The canonical SMILES for 2-fluoro-3-[(3S)-4-(4-methoxyphenyl)piperidin-3-yl]oxypropan-1-ol;[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methanol is COCCCN1CCOc2ccc(CO)cc21.COc1ccc(C2CCNC[C@H]2OCC(F)CO)cc1.

What is the InChIKey of 2-fluoro-3-[(3S)-4-(4-methoxyphenyl)piperidin-3-yl]oxypropan-1-ol;[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methanol?

The InChIKey is BAEADMDJNONKBK-IFQFFPGKSA-N. The full InChI is InChI=1S/C15H22FNO3.C13H19NO3/c1-19-13-4-2-11(3-5-13)14-6-7-17-8-15(14)20-10-12(16)9-18;1-16-7-2-5-14-6-8-17-13-4-3-11(10-15)9-12(13)14/h2-5,12,14-15,17-18H,6-10H2,1H3;3-4,9,15H,2,5-8,10H2,1H3/t12?,14?,15-;/m1./s1.

What are the key properties of 2-fluoro-3-[(3S)-4-(4-methoxyphenyl)piperidin-3-yl]oxypropan-1-ol;[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methanol?

2-fluoro-3-[(3S)-4-(4-methoxyphenyl)piperidin-3-yl]oxypropan-1-ol;[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methanol has a molecular weight of 520.64 g/mol, XLogP of 2.90, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-3-[(3S)-4-(4-methoxyphenyl)piperidin-3-yl]oxypropan-1-ol;[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methanol is sourced from PubChem (CID 143507299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).