6-[[(3R,4R)-4-[4-[2-(2,5-difluorophenoxy)ethoxymethyl]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine;9-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one;4-(3-methoxypropyl)-6-[[(3R,4R)-4-[4-[[(3R)-3-phenoxypyrrolidin-1-yl]methyl]phenyl]piperidin-3-yl]oxymethyl]-2,3-dihydro-1,4-benzoxazine

C101H125F2N7O14 — CID 159699283

About 6-[[(3R,4R)-4-[4-[2-(2,5-difluorophenoxy)ethoxymethyl]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine;9-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one;4-(3-methoxypropyl)-6-[[(3R,4R)-4-[4-[[(3R)-3-phenoxypyrrolidin-1-yl]methyl]phenyl]piperidin-3-yl]oxymethyl]-2,3-dihydro-1,4-benzoxazine

6-[[(3R,4R)-4-[4-[2-(2,5-difluorophenoxy)ethoxymethyl]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine;9-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one;4-(3-methoxypropyl)-6-[[(3R,4R)-4-[4-[[(3R)-3-phenoxypyrrolidin-1-yl]methyl]phenyl]piperidin-3-yl]oxymethyl]-2,3-dihydro-1,4-benzoxazine (PubChem CID 159699283) has the molecular formula C101H125F2N7O14 and a molecular weight of 1699.14 g/mol. Its IUPAC name is 6-[[(3R,4R)-4-[4-[2-(2,5-difluorophenoxy)ethoxymethyl]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine;9-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one;4-(3-methoxypropyl)-6-[[(3R,4R)-4-[4-[[(3R)-3-phenoxypyrrolidin-1-yl]methyl]phenyl]piperidin-3-yl]oxymethyl]-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

• Compound Name: 6-[[(3R,4R)-4-[4-[2-(2,5-difluorophenoxy)ethoxymethyl]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine;9-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one;4-(3-methoxypropyl)-6-[[(3R,4R)-4-[4-[[(3R)-3-phenoxypyrrolidin-1-yl]methyl]phenyl]piperidin-3-yl]oxymethyl]-2,3-dihydro-1,4-benzoxazine
• PubChem CID: 159699283
• Molecular Formula: C101H125F2N7O14
• Molecular Weight: 1699.14 g/mol
• Exact Mass: 1697.93
• IUPAC Name: 6-[[(3R,4R)-4-[4-[2-(2,5-difluorophenoxy)ethoxymethyl]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine;9-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one;4-(3-methoxypropyl)-6-[[(3R,4R)-4-[4-[[(3R)-3-phenoxypyrrolidin-1-yl]methyl]phenyl]piperidin-3-yl]oxymethyl]-2,3-dihydro-1,4-benzoxazine
• SMILES: COCCCN1CCOc2ccc(CO[C@H]3CNCC[C@@H]3c3ccc(CN4CC[C@@H](Oc5ccccc5)C4)cc3)cc21.COCCCN1CCOc2ccc(CO[C@H]3CNCC[C@@H]3c3ccc(COCCOc4cc(F)ccc4F)cc3)cc21.COc1ccccc1COCCCOc1ccc([C@H]2CCNC[C@@H]2OCc2cccc3c2NC(=O)CCC3)cc1
• InChI: InChI=1S/C35H45N3O4.C33H40F2N2O5.C33H40N2O5/c1-39-20-5-17-38-19-21-40-34-13-10-28(22-33(34)38)26-41-35-23-36-16-14-32(35)29-11-8-27(9-12-29)24-37-18-15-31(25-37)42-30-6-3-2-4-7-30;1-38-15-2-13-37-14-16-40-31-10-5-25(19-30(31)37)23-42-33-21-36-12-11-28(33)26-6-3-24(4-7-26)22-39-17-18-41-32-20-27(34)8-9-29(32)35;1-37-30-11-3-2-7-26(30)22-38-19-6-20-39-28-15-13-24(14-16-28)29-17-18-34-21-31(29)40-23-27-10-4-8-25-9-5-12-32(36)35-33(25)27/h2-4,6-13,22,31-32,35-36H,5,14-21,23-26H2,1H3;3-10,19-20,28,33,36H,2,11-18,21-23H2,1H3;2-4,7-8,10-11,13-16,29,31,34H,5-6,9,12,17-23H2,1H3,(H,35,36)/t31-,32-,35+;28-,33+;29-,31+/m111/s1
• InChIKey: MXKLVUKLRTYKKX-VGHNJFFSSA-N
• XLogP: 16.31
• TPSA: 194.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 38
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1699.14
LogP ≤ 5	16.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

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-[2-(2,5-difluorophenoxy)ethoxymethyl]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine;9-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one;4-(3-methoxypropyl)-6-[[(3R,4R)-4-[4-[[(3R)-3-phenoxypyrrolidin-1-yl]methyl]phenyl]piperidin-3-yl]oxymethyl]-2,3-dihydro-1,4-benzoxazine?

The IUPAC name of 6-[[(3R,4R)-4-[4-[2-(2,5-difluorophenoxy)ethoxymethyl]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine;9-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one;4-(3-methoxypropyl)-6-[[(3R,4R)-4-[4-[[(3R)-3-phenoxypyrrolidin-1-yl]methyl]phenyl]piperidin-3-yl]oxymethyl]-2,3-dihydro-1,4-benzoxazine (CID 159699283) is 6-[[(3R,4R)-4-[4-[2-(2,5-difluorophenoxy)ethoxymethyl]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine;9-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one;4-(3-methoxypropyl)-6-[[(3R,4R)-4-[4-[[(3R)-3-phenoxypyrrolidin-1-yl]methyl]phenyl]piperidin-3-yl]oxymethyl]-2,3-dihydro-1,4-benzoxazine.

What is the SMILES notation for 6-[[(3R,4R)-4-[4-[2-(2,5-difluorophenoxy)ethoxymethyl]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine;9-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one;4-(3-methoxypropyl)-6-[[(3R,4R)-4-[4-[[(3R)-3-phenoxypyrrolidin-1-yl]methyl]phenyl]piperidin-3-yl]oxymethyl]-2,3-dihydro-1,4-benzoxazine?

The canonical SMILES for 6-[[(3R,4R)-4-[4-[2-(2,5-difluorophenoxy)ethoxymethyl]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine;9-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one;4-(3-methoxypropyl)-6-[[(3R,4R)-4-[4-[[(3R)-3-phenoxypyrrolidin-1-yl]methyl]phenyl]piperidin-3-yl]oxymethyl]-2,3-dihydro-1,4-benzoxazine is COCCCN1CCOc2ccc(CO[C@H]3CNCC[C@@H]3c3ccc(CN4CC[C@@H](Oc5ccccc5)C4)cc3)cc21.COCCCN1CCOc2ccc(CO[C@H]3CNCC[C@@H]3c3ccc(COCCOc4cc(F)ccc4F)cc3)cc21.COc1ccccc1COCCCOc1ccc([C@H]2CCNC[C@@H]2OCc2cccc3c2NC(=O)CCC3)cc1.

What is the InChIKey of 6-[[(3R,4R)-4-[4-[2-(2,5-difluorophenoxy)ethoxymethyl]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine;9-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one;4-(3-methoxypropyl)-6-[[(3R,4R)-4-[4-[[(3R)-3-phenoxypyrrolidin-1-yl]methyl]phenyl]piperidin-3-yl]oxymethyl]-2,3-dihydro-1,4-benzoxazine?

The InChIKey is MXKLVUKLRTYKKX-VGHNJFFSSA-N. The full InChI is InChI=1S/C35H45N3O4.C33H40F2N2O5.C33H40N2O5/c1-39-20-5-17-38-19-21-40-34-13-10-28(22-33(34)38)26-41-35-23-36-16-14-32(35)29-11-8-27(9-12-29)24-37-18-15-31(25-37)42-30-6-3-2-4-7-30;1-38-15-2-13-37-14-16-40-31-10-5-25(19-30(31)37)23-42-33-21-36-12-11-28(33)26-6-3-24(4-7-26)22-39-17-18-41-32-20-27(34)8-9-29(32)35;1-37-30-11-3-2-7-26(30)22-38-19-6-20-39-28-15-13-24(14-16-28)29-17-18-34-21-31(29)40-23-27-10-4-8-25-9-5-12-32(36)35-33(25)27/h2-4,6-13,22,31-32,35-36H,5,14-21,23-26H2,1H3;3-10,19-20,28,33,36H,2,11-18,21-23H2,1H3;2-4,7-8,10-11,13-16,29,31,34H,5-6,9,12,17-23H2,1H3,(H,35,36)/t31-,32-,35+;28-,33+;29-,31+/m111/s1.

What are the key properties of 6-[[(3R,4R)-4-[4-[2-(2,5-difluorophenoxy)ethoxymethyl]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine;9-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one;4-(3-methoxypropyl)-6-[[(3R,4R)-4-[4-[[(3R)-3-phenoxypyrrolidin-1-yl]methyl]phenyl]piperidin-3-yl]oxymethyl]-2,3-dihydro-1,4-benzoxazine?

6-[[(3R,4R)-4-[4-[2-(2,5-difluorophenoxy)ethoxymethyl]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine;9-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one;4-(3-methoxypropyl)-6-[[(3R,4R)-4-[4-[[(3R)-3-phenoxypyrrolidin-1-yl]methyl]phenyl]piperidin-3-yl]oxymethyl]-2,3-dihydro-1,4-benzoxazine has a molecular weight of 1699.14 g/mol, XLogP of 16.31, 38 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(3R,4R)-4-[4-[2-(2,5-difluorophenoxy)ethoxymethyl]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine;9-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one;4-(3-methoxypropyl)-6-[[(3R,4R)-4-[4-[[(3R)-3-phenoxypyrrolidin-1-yl]methyl]phenyl]piperidin-3-yl]oxymethyl]-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 159699283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).