1-(3,4-dihydro-2H-quinolin-1-yl)-2-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenyl]ethanone;6-[[(3R,4R)-4-[4-[2-(3-fluorophenoxy)ethoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine;2-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenyl]-1-(3-phenylpyrrolidin-1-yl)ethanone;4-(3-methoxypropyl)-6-[[(3R,4R)-4-[4-[2-(3-phenylpyrrolidin-1-yl)ethoxy]phenyl]piperidin-3-yl]oxymethyl]-2,3-dihydro-1,4-benzoxazine

C139H174FN11O17 — CID 159796136

About 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenyl]ethanone;6-[[(3R,4R)-4-[4-[2-(3-fluorophenoxy)ethoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine;2-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenyl]-1-(3-phenylpyrrolidin-1-yl)ethanone;4-(3-methoxypropyl)-6-[[(3R,4R)-4-[4-[2-(3-phenylpyrrolidin-1-yl)ethoxy]phenyl]piperidin-3-yl]oxymethyl]-2,3-dihydro-1,4-benzoxazine

1-(3,4-dihydro-2H-quinolin-1-yl)-2-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenyl]ethanone;6-[[(3R,4R)-4-[4-[2-(3-fluorophenoxy)ethoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine;2-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenyl]-1-(3-phenylpyrrolidin-1-yl)ethanone;4-(3-methoxypropyl)-6-[[(3R,4R)-4-[4-[2-(3-phenylpyrrolidin-1-yl)ethoxy]phenyl]piperidin-3-yl]oxymethyl]-2,3-dihydro-1,4-benzoxazine (PubChem CID 159796136) has the molecular formula C139H174FN11O17 and a molecular weight of 2289.98 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenyl]ethanone;6-[[(3R,4R)-4-[4-[2-(3-fluorophenoxy)ethoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine;2-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenyl]-1-(3-phenylpyrrolidin-1-yl)ethanone;4-(3-methoxypropyl)-6-[[(3R,4R)-4-[4-[2-(3-phenylpyrrolidin-1-yl)ethoxy]phenyl]piperidin-3-yl]oxymethyl]-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

• Compound Name: 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenyl]ethanone;6-[[(3R,4R)-4-[4-[2-(3-fluorophenoxy)ethoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine;2-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenyl]-1-(3-phenylpyrrolidin-1-yl)ethanone;4-(3-methoxypropyl)-6-[[(3R,4R)-4-[4-[2-(3-phenylpyrrolidin-1-yl)ethoxy]phenyl]piperidin-3-yl]oxymethyl]-2,3-dihydro-1,4-benzoxazine
• PubChem CID: 159796136
• Molecular Formula: C139H174FN11O17
• Molecular Weight: 2289.98 g/mol
• Exact Mass: 2288.31
• IUPAC Name: 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenyl]ethanone;6-[[(3R,4R)-4-[4-[2-(3-fluorophenoxy)ethoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine;2-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenyl]-1-(3-phenylpyrrolidin-1-yl)ethanone;4-(3-methoxypropyl)-6-[[(3R,4R)-4-[4-[2-(3-phenylpyrrolidin-1-yl)ethoxy]phenyl]piperidin-3-yl]oxymethyl]-2,3-dihydro-1,4-benzoxazine
• SMILES: COCCCN1CCOc2ccc(CO[C@H]3CNCC[C@@H]3c3ccc(CC(=O)N4CCC(c5ccccc5)C4)cc3)cc21.COCCCN1CCOc2ccc(CO[C@H]3CNCC[C@@H]3c3ccc(CC(=O)N4CCCc5ccccc54)cc3)cc21.COCCCN1CCOc2ccc(CO[C@H]3CNCC[C@@H]3c3ccc(OCCN4CCC(c5ccccc5)C4)cc3)cc21.COCCCN1CCOc2ccc(CO[C@H]3CNCC[C@@H]3c3ccc(OCCOc4cccc(F)c4)cc3)cc21
• InChI: InChI=1S/C36H47N3O4.C36H45N3O4.C35H43N3O4.C32H39FN2O5/c1-40-21-5-17-39-20-23-42-35-13-8-28(24-34(35)39)27-43-36-25-37-16-14-33(36)30-9-11-32(12-10-30)41-22-19-38-18-15-31(26-38)29-6-3-2-4-7-29;1-41-20-5-17-38-19-21-42-34-13-10-28(22-33(34)38)26-43-35-24-37-16-14-32(35)30-11-8-27(9-12-30)23-36(40)39-18-15-31(25-39)29-6-3-2-4-7-29;1-40-20-5-17-37-19-21-41-33-14-11-27(22-32(33)37)25-42-34-24-36-16-15-30(34)28-12-9-26(10-13-28)23-35(39)38-18-4-7-29-6-2-3-8-31(29)38;1-36-16-3-14-35-15-17-39-31-11-6-24(20-30(31)35)23-40-32-22-34-13-12-29(32)25-7-9-27(10-8-25)37-18-19-38-28-5-2-4-26(33)21-28/h2-4,6-13,24,31,33,36-37H,5,14-23,25-27H2,1H3;2-4,6-13,22,31-32,35,37H,5,14-21,23-26H2,1H3;2-3,6,8-14,22,30,34,36H,4-5,7,15-21,23-25H2,1H3;2,4-11,20-21,29,32,34H,3,12-19,22-23H2,1H3/t31?,33-,36+;31?,32-,35+;30-,34+;29-,32+/m1111/s1
• InChIKey: NJEVJPGQPNQNPT-LCAYLVJSSA-N
• XLogP: 20.88
• TPSA: 243.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 26
• Rotatable Bonds: 47
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2289.98
LogP ≤ 5	20.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenyl]ethanone;6-[[(3R,4R)-4-[4-[2-(3-fluorophenoxy)ethoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine;2-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenyl]-1-(3-phenylpyrrolidin-1-yl)ethanone;4-(3-methoxypropyl)-6-[[(3R,4R)-4-[4-[2-(3-phenylpyrrolidin-1-yl)ethoxy]phenyl]piperidin-3-yl]oxymethyl]-2,3-dihydro-1,4-benzoxazine?

The IUPAC name of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenyl]ethanone;6-[[(3R,4R)-4-[4-[2-(3-fluorophenoxy)ethoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine;2-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenyl]-1-(3-phenylpyrrolidin-1-yl)ethanone;4-(3-methoxypropyl)-6-[[(3R,4R)-4-[4-[2-(3-phenylpyrrolidin-1-yl)ethoxy]phenyl]piperidin-3-yl]oxymethyl]-2,3-dihydro-1,4-benzoxazine (CID 159796136) is 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenyl]ethanone;6-[[(3R,4R)-4-[4-[2-(3-fluorophenoxy)ethoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine;2-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenyl]-1-(3-phenylpyrrolidin-1-yl)ethanone;4-(3-methoxypropyl)-6-[[(3R,4R)-4-[4-[2-(3-phenylpyrrolidin-1-yl)ethoxy]phenyl]piperidin-3-yl]oxymethyl]-2,3-dihydro-1,4-benzoxazine.

What is the SMILES notation for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenyl]ethanone;6-[[(3R,4R)-4-[4-[2-(3-fluorophenoxy)ethoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine;2-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenyl]-1-(3-phenylpyrrolidin-1-yl)ethanone;4-(3-methoxypropyl)-6-[[(3R,4R)-4-[4-[2-(3-phenylpyrrolidin-1-yl)ethoxy]phenyl]piperidin-3-yl]oxymethyl]-2,3-dihydro-1,4-benzoxazine?

The canonical SMILES for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenyl]ethanone;6-[[(3R,4R)-4-[4-[2-(3-fluorophenoxy)ethoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine;2-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenyl]-1-(3-phenylpyrrolidin-1-yl)ethanone;4-(3-methoxypropyl)-6-[[(3R,4R)-4-[4-[2-(3-phenylpyrrolidin-1-yl)ethoxy]phenyl]piperidin-3-yl]oxymethyl]-2,3-dihydro-1,4-benzoxazine is COCCCN1CCOc2ccc(CO[C@H]3CNCC[C@@H]3c3ccc(CC(=O)N4CCC(c5ccccc5)C4)cc3)cc21.COCCCN1CCOc2ccc(CO[C@H]3CNCC[C@@H]3c3ccc(CC(=O)N4CCCc5ccccc54)cc3)cc21.COCCCN1CCOc2ccc(CO[C@H]3CNCC[C@@H]3c3ccc(OCCN4CCC(c5ccccc5)C4)cc3)cc21.COCCCN1CCOc2ccc(CO[C@H]3CNCC[C@@H]3c3ccc(OCCOc4cccc(F)c4)cc3)cc21.

What is the InChIKey of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenyl]ethanone;6-[[(3R,4R)-4-[4-[2-(3-fluorophenoxy)ethoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine;2-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenyl]-1-(3-phenylpyrrolidin-1-yl)ethanone;4-(3-methoxypropyl)-6-[[(3R,4R)-4-[4-[2-(3-phenylpyrrolidin-1-yl)ethoxy]phenyl]piperidin-3-yl]oxymethyl]-2,3-dihydro-1,4-benzoxazine?

The InChIKey is NJEVJPGQPNQNPT-LCAYLVJSSA-N. The full InChI is InChI=1S/C36H47N3O4.C36H45N3O4.C35H43N3O4.C32H39FN2O5/c1-40-21-5-17-39-20-23-42-35-13-8-28(24-34(35)39)27-43-36-25-37-16-14-33(36)30-9-11-32(12-10-30)41-22-19-38-18-15-31(26-38)29-6-3-2-4-7-29;1-41-20-5-17-38-19-21-42-34-13-10-28(22-33(34)38)26-43-35-24-37-16-14-32(35)30-11-8-27(9-12-30)23-36(40)39-18-15-31(25-39)29-6-3-2-4-7-29;1-40-20-5-17-37-19-21-41-33-14-11-27(22-32(33)37)25-42-34-24-36-16-15-30(34)28-12-9-26(10-13-28)23-35(39)38-18-4-7-29-6-2-3-8-31(29)38;1-36-16-3-14-35-15-17-39-31-11-6-24(20-30(31)35)23-40-32-22-34-13-12-29(32)25-7-9-27(10-8-25)37-18-19-38-28-5-2-4-26(33)21-28/h2-4,6-13,24,31,33,36-37H,5,14-23,25-27H2,1H3;2-4,6-13,22,31-32,35,37H,5,14-21,23-26H2,1H3;2-3,6,8-14,22,30,34,36H,4-5,7,15-21,23-25H2,1H3;2,4-11,20-21,29,32,34H,3,12-19,22-23H2,1H3/t31?,33-,36+;31?,32-,35+;30-,34+;29-,32+/m1111/s1.

What are the key properties of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenyl]ethanone;6-[[(3R,4R)-4-[4-[2-(3-fluorophenoxy)ethoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine;2-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenyl]-1-(3-phenylpyrrolidin-1-yl)ethanone;4-(3-methoxypropyl)-6-[[(3R,4R)-4-[4-[2-(3-phenylpyrrolidin-1-yl)ethoxy]phenyl]piperidin-3-yl]oxymethyl]-2,3-dihydro-1,4-benzoxazine?

1-(3,4-dihydro-2H-quinolin-1-yl)-2-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenyl]ethanone;6-[[(3R,4R)-4-[4-[2-(3-fluorophenoxy)ethoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine;2-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenyl]-1-(3-phenylpyrrolidin-1-yl)ethanone;4-(3-methoxypropyl)-6-[[(3R,4R)-4-[4-[2-(3-phenylpyrrolidin-1-yl)ethoxy]phenyl]piperidin-3-yl]oxymethyl]-2,3-dihydro-1,4-benzoxazine has a molecular weight of 2289.98 g/mol, XLogP of 20.88, 47 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenyl]ethanone;6-[[(3R,4R)-4-[4-[2-(3-fluorophenoxy)ethoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine;2-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenyl]-1-(3-phenylpyrrolidin-1-yl)ethanone;4-(3-methoxypropyl)-6-[[(3R,4R)-4-[4-[2-(3-phenylpyrrolidin-1-yl)ethoxy]phenyl]piperidin-3-yl]oxymethyl]-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 159796136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).