6-[[(3R,4R)-4-[4-(1-benzylazetidin-3-yl)oxyphenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine;N-[2-[4-fluoro-2-[2-[(3R,4R)-4-[4-(1-phenylpyrrolidin-3-yl)oxyphenyl]piperidin-3-yl]oxyethoxy]phenyl]ethyl]acetamide;(3S)-3-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenoxy]-1-phenylpyrrolidin-2-one

C101H124FN9O13 — CID 162110688

About 6-[[(3R,4R)-4-[4-(1-benzylazetidin-3-yl)oxyphenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine;N-[2-[4-fluoro-2-[2-[(3R,4R)-4-[4-(1-phenylpyrrolidin-3-yl)oxyphenyl]piperidin-3-yl]oxyethoxy]phenyl]ethyl]acetamide;(3S)-3-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenoxy]-1-phenylpyrrolidin-2-one

6-[[(3R,4R)-4-[4-(1-benzylazetidin-3-yl)oxyphenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine;N-[2-[4-fluoro-2-[2-[(3R,4R)-4-[4-(1-phenylpyrrolidin-3-yl)oxyphenyl]piperidin-3-yl]oxyethoxy]phenyl]ethyl]acetamide;(3S)-3-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenoxy]-1-phenylpyrrolidin-2-one (PubChem CID 162110688) has the molecular formula C101H124FN9O13 and a molecular weight of 1691.15 g/mol. Its IUPAC name is 6-[[(3R,4R)-4-[4-(1-benzylazetidin-3-yl)oxyphenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine;N-[2-[4-fluoro-2-[2-[(3R,4R)-4-[4-(1-phenylpyrrolidin-3-yl)oxyphenyl]piperidin-3-yl]oxyethoxy]phenyl]ethyl]acetamide;(3S)-3-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenoxy]-1-phenylpyrrolidin-2-one.

Molecular Properties

• Compound Name: 6-[[(3R,4R)-4-[4-(1-benzylazetidin-3-yl)oxyphenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine;N-[2-[4-fluoro-2-[2-[(3R,4R)-4-[4-(1-phenylpyrrolidin-3-yl)oxyphenyl]piperidin-3-yl]oxyethoxy]phenyl]ethyl]acetamide;(3S)-3-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenoxy]-1-phenylpyrrolidin-2-one
• PubChem CID: 162110688
• Molecular Formula: C101H124FN9O13
• Molecular Weight: 1691.15 g/mol
• Exact Mass: 1689.93
• IUPAC Name: 6-[[(3R,4R)-4-[4-(1-benzylazetidin-3-yl)oxyphenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine;N-[2-[4-fluoro-2-[2-[(3R,4R)-4-[4-(1-phenylpyrrolidin-3-yl)oxyphenyl]piperidin-3-yl]oxyethoxy]phenyl]ethyl]acetamide;(3S)-3-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenoxy]-1-phenylpyrrolidin-2-one
• SMILES: CC(=O)NCCc1ccc(F)cc1OCCO[C@H]1CNCC[C@@H]1c1ccc(OC2CCN(c3ccccc3)C2)cc1.COCCCN1CCOc2ccc(CO[C@H]3CNCC[C@@H]3c3ccc(OC4CN(Cc5ccccc5)C4)cc3)cc21.COCCCN1CCOc2ccc(CO[C@H]3CNCC[C@@H]3c3ccc(O[C@H]4CCN(c5ccccc5)C4=O)cc3)cc21
• InChI: InChI=1S/C34H41N3O5.C34H43N3O4.C33H40FN3O4/c1-39-20-5-17-36-19-21-40-31-13-8-25(22-30(31)36)24-41-33-23-35-16-14-29(33)26-9-11-28(12-10-26)42-32-15-18-37(34(32)38)27-6-3-2-4-7-27;1-38-18-5-16-37-17-19-39-33-13-8-27(20-32(33)37)25-40-34-21-35-15-14-31(34)28-9-11-29(12-10-28)41-30-23-36(24-30)22-26-6-3-2-4-7-26;1-24(38)36-17-13-26-7-10-27(34)21-32(26)39-19-20-40-33-22-35-16-14-31(33)25-8-11-29(12-9-25)41-30-15-18-37(23-30)28-5-3-2-4-6-28/h2-4,6-13,22,29,32-33,35H,5,14-21,23-24H2,1H3;2-4,6-13,20,30-31,34-35H,5,14-19,21-25H2,1H3;2-12,21,30-31,33,35H,13-20,22-23H2,1H3,(H,36,38)/t29-,32+,33+;31-,34+;30?,31-,33+/m111/s1
• InChIKey: ZGCNCKRBPYTRFF-NLORSCJYSA-N
• XLogP: 14.32
• TPSA: 199.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 35
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1691.15
LogP ≤ 5	14.32
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-(1-benzylazetidin-3-yl)oxyphenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine;N-[2-[4-fluoro-2-[2-[(3R,4R)-4-[4-(1-phenylpyrrolidin-3-yl)oxyphenyl]piperidin-3-yl]oxyethoxy]phenyl]ethyl]acetamide;(3S)-3-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenoxy]-1-phenylpyrrolidin-2-one?

The IUPAC name of 6-[[(3R,4R)-4-[4-(1-benzylazetidin-3-yl)oxyphenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine;N-[2-[4-fluoro-2-[2-[(3R,4R)-4-[4-(1-phenylpyrrolidin-3-yl)oxyphenyl]piperidin-3-yl]oxyethoxy]phenyl]ethyl]acetamide;(3S)-3-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenoxy]-1-phenylpyrrolidin-2-one (CID 162110688) is 6-[[(3R,4R)-4-[4-(1-benzylazetidin-3-yl)oxyphenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine;N-[2-[4-fluoro-2-[2-[(3R,4R)-4-[4-(1-phenylpyrrolidin-3-yl)oxyphenyl]piperidin-3-yl]oxyethoxy]phenyl]ethyl]acetamide;(3S)-3-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenoxy]-1-phenylpyrrolidin-2-one.

What is the SMILES notation for 6-[[(3R,4R)-4-[4-(1-benzylazetidin-3-yl)oxyphenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine;N-[2-[4-fluoro-2-[2-[(3R,4R)-4-[4-(1-phenylpyrrolidin-3-yl)oxyphenyl]piperidin-3-yl]oxyethoxy]phenyl]ethyl]acetamide;(3S)-3-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenoxy]-1-phenylpyrrolidin-2-one?

The canonical SMILES for 6-[[(3R,4R)-4-[4-(1-benzylazetidin-3-yl)oxyphenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine;N-[2-[4-fluoro-2-[2-[(3R,4R)-4-[4-(1-phenylpyrrolidin-3-yl)oxyphenyl]piperidin-3-yl]oxyethoxy]phenyl]ethyl]acetamide;(3S)-3-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenoxy]-1-phenylpyrrolidin-2-one is CC(=O)NCCc1ccc(F)cc1OCCO[C@H]1CNCC[C@@H]1c1ccc(OC2CCN(c3ccccc3)C2)cc1.COCCCN1CCOc2ccc(CO[C@H]3CNCC[C@@H]3c3ccc(OC4CN(Cc5ccccc5)C4)cc3)cc21.COCCCN1CCOc2ccc(CO[C@H]3CNCC[C@@H]3c3ccc(O[C@H]4CCN(c5ccccc5)C4=O)cc3)cc21.

What is the InChIKey of 6-[[(3R,4R)-4-[4-(1-benzylazetidin-3-yl)oxyphenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine;N-[2-[4-fluoro-2-[2-[(3R,4R)-4-[4-(1-phenylpyrrolidin-3-yl)oxyphenyl]piperidin-3-yl]oxyethoxy]phenyl]ethyl]acetamide;(3S)-3-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenoxy]-1-phenylpyrrolidin-2-one?

The InChIKey is ZGCNCKRBPYTRFF-NLORSCJYSA-N. The full InChI is InChI=1S/C34H41N3O5.C34H43N3O4.C33H40FN3O4/c1-39-20-5-17-36-19-21-40-31-13-8-25(22-30(31)36)24-41-33-23-35-16-14-29(33)26-9-11-28(12-10-26)42-32-15-18-37(34(32)38)27-6-3-2-4-7-27;1-38-18-5-16-37-17-19-39-33-13-8-27(20-32(33)37)25-40-34-21-35-15-14-31(34)28-9-11-29(12-10-28)41-30-23-36(24-30)22-26-6-3-2-4-7-26;1-24(38)36-17-13-26-7-10-27(34)21-32(26)39-19-20-40-33-22-35-16-14-31(33)25-8-11-29(12-9-25)41-30-15-18-37(23-30)28-5-3-2-4-6-28/h2-4,6-13,22,29,32-33,35H,5,14-21,23-24H2,1H3;2-4,6-13,20,30-31,34-35H,5,14-19,21-25H2,1H3;2-12,21,30-31,33,35H,13-20,22-23H2,1H3,(H,36,38)/t29-,32+,33+;31-,34+;30?,31-,33+/m111/s1.

What are the key properties of 6-[[(3R,4R)-4-[4-(1-benzylazetidin-3-yl)oxyphenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine;N-[2-[4-fluoro-2-[2-[(3R,4R)-4-[4-(1-phenylpyrrolidin-3-yl)oxyphenyl]piperidin-3-yl]oxyethoxy]phenyl]ethyl]acetamide;(3S)-3-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenoxy]-1-phenylpyrrolidin-2-one?

6-[[(3R,4R)-4-[4-(1-benzylazetidin-3-yl)oxyphenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine;N-[2-[4-fluoro-2-[2-[(3R,4R)-4-[4-(1-phenylpyrrolidin-3-yl)oxyphenyl]piperidin-3-yl]oxyethoxy]phenyl]ethyl]acetamide;(3S)-3-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenoxy]-1-phenylpyrrolidin-2-one has a molecular weight of 1691.15 g/mol, XLogP of 14.32, 35 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-(1-benzylazetidin-3-yl)oxyphenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine;N-[2-[4-fluoro-2-[2-[(3R,4R)-4-[4-(1-phenylpyrrolidin-3-yl)oxyphenyl]piperidin-3-yl]oxyethoxy]phenyl]ethyl]acetamide;(3S)-3-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenoxy]-1-phenylpyrrolidin-2-one is sourced from PubChem (CID 162110688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).