6-[[(3R,4R)-4-[4-[(3S)-1-(2-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine;6-[[(3R,4R)-4-[4-[(3S)-1-(3-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine;6-[[(3R,4R)-4-[4-[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine

C102H126F3N9O12 — CID 158878986

About 6-[[(3R,4R)-4-[4-[(3S)-1-(2-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine;6-[[(3R,4R)-4-[4-[(3S)-1-(3-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine;6-[[(3R,4R)-4-[4-[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine

6-[[(3R,4R)-4-[4-[(3S)-1-(2-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine;6-[[(3R,4R)-4-[4-[(3S)-1-(3-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine;6-[[(3R,4R)-4-[4-[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine (PubChem CID 158878986) has the molecular formula C102H126F3N9O12 and a molecular weight of 1727.17 g/mol. Its IUPAC name is 6-[[(3R,4R)-4-[4-[(3S)-1-(2-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine;6-[[(3R,4R)-4-[4-[(3S)-1-(3-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine;6-[[(3R,4R)-4-[4-[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

• Compound Name: 6-[[(3R,4R)-4-[4-[(3S)-1-(2-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine;6-[[(3R,4R)-4-[4-[(3S)-1-(3-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine;6-[[(3R,4R)-4-[4-[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine
• PubChem CID: 158878986
• Molecular Formula: C102H126F3N9O12
• Molecular Weight: 1727.17 g/mol
• Exact Mass: 1725.95
• IUPAC Name: 6-[[(3R,4R)-4-[4-[(3S)-1-(2-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine;6-[[(3R,4R)-4-[4-[(3S)-1-(3-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine;6-[[(3R,4R)-4-[4-[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine
• SMILES: COCCCN1CCOc2ccc(CO[C@H]3CNCC[C@@H]3c3ccc(O[C@H]4CCN(c5ccc(F)cc5)C4)cc3)cc21.COCCCN1CCOc2ccc(CO[C@H]3CNCC[C@@H]3c3ccc(O[C@H]4CCN(c5cccc(F)c5)C4)cc3)cc21.COCCCN1CCOc2ccc(CO[C@H]3CNCC[C@@H]3c3ccc(O[C@H]4CCN(c5ccccc5F)C4)cc3)cc21
• InChI: InChI=1S/3C34H42FN3O4/c1-39-19-2-16-37-18-20-40-33-12-3-25(21-32(33)37)24-41-34-22-36-15-13-31(34)26-4-10-29(11-5-26)42-30-14-17-38(23-30)28-8-6-27(35)7-9-28;1-39-18-3-15-37-17-19-40-33-11-6-25(20-32(33)37)24-41-34-22-36-14-12-31(34)26-7-9-29(10-8-26)42-30-13-16-38(23-30)28-5-2-4-27(35)21-28;1-39-19-4-16-37-18-20-40-33-12-7-25(21-32(33)37)24-41-34-22-36-15-13-29(34)26-8-10-27(11-9-26)42-28-14-17-38(23-28)31-6-3-2-5-30(31)35/h3-12,21,30-31,34,36H,2,13-20,22-24H2,1H3;2,4-11,20-21,30-31,34,36H,3,12-19,22-24H2,1H3;2-3,5-12,21,28-29,34,36H,4,13-20,22-24H2,1H3/t2*30-,31+,34-;28-,29+,34-/m000/s1
• InChIKey: JCUKDGIAUNTQQH-JSZQGPJZSA-N
• XLogP: 16.14
• TPSA: 166.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 33
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1727.17
LogP ≤ 5	16.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

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-[(3S)-1-(2-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine;6-[[(3R,4R)-4-[4-[(3S)-1-(3-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine;6-[[(3R,4R)-4-[4-[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine?

The IUPAC name of 6-[[(3R,4R)-4-[4-[(3S)-1-(2-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine;6-[[(3R,4R)-4-[4-[(3S)-1-(3-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine;6-[[(3R,4R)-4-[4-[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine (CID 158878986) is 6-[[(3R,4R)-4-[4-[(3S)-1-(2-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine;6-[[(3R,4R)-4-[4-[(3S)-1-(3-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine;6-[[(3R,4R)-4-[4-[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine.

What is the SMILES notation for 6-[[(3R,4R)-4-[4-[(3S)-1-(2-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine;6-[[(3R,4R)-4-[4-[(3S)-1-(3-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine;6-[[(3R,4R)-4-[4-[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine?

The canonical SMILES for 6-[[(3R,4R)-4-[4-[(3S)-1-(2-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine;6-[[(3R,4R)-4-[4-[(3S)-1-(3-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine;6-[[(3R,4R)-4-[4-[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine is COCCCN1CCOc2ccc(CO[C@H]3CNCC[C@@H]3c3ccc(O[C@H]4CCN(c5ccc(F)cc5)C4)cc3)cc21.COCCCN1CCOc2ccc(CO[C@H]3CNCC[C@@H]3c3ccc(O[C@H]4CCN(c5cccc(F)c5)C4)cc3)cc21.COCCCN1CCOc2ccc(CO[C@H]3CNCC[C@@H]3c3ccc(O[C@H]4CCN(c5ccccc5F)C4)cc3)cc21.

What is the InChIKey of 6-[[(3R,4R)-4-[4-[(3S)-1-(2-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine;6-[[(3R,4R)-4-[4-[(3S)-1-(3-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine;6-[[(3R,4R)-4-[4-[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine?

The InChIKey is JCUKDGIAUNTQQH-JSZQGPJZSA-N. The full InChI is InChI=1S/3C34H42FN3O4/c1-39-19-2-16-37-18-20-40-33-12-3-25(21-32(33)37)24-41-34-22-36-15-13-31(34)26-4-10-29(11-5-26)42-30-14-17-38(23-30)28-8-6-27(35)7-9-28;1-39-18-3-15-37-17-19-40-33-11-6-25(20-32(33)37)24-41-34-22-36-14-12-31(34)26-7-9-29(10-8-26)42-30-13-16-38(23-30)28-5-2-4-27(35)21-28;1-39-19-4-16-37-18-20-40-33-12-7-25(21-32(33)37)24-41-34-22-36-15-13-29(34)26-8-10-27(11-9-26)42-28-14-17-38(23-28)31-6-3-2-5-30(31)35/h3-12,21,30-31,34,36H,2,13-20,22-24H2,1H3;2,4-11,20-21,30-31,34,36H,3,12-19,22-24H2,1H3;2-3,5-12,21,28-29,34,36H,4,13-20,22-24H2,1H3/t2*30-,31+,34-;28-,29+,34-/m000/s1.

What are the key properties of 6-[[(3R,4R)-4-[4-[(3S)-1-(2-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine;6-[[(3R,4R)-4-[4-[(3S)-1-(3-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine;6-[[(3R,4R)-4-[4-[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine?

6-[[(3R,4R)-4-[4-[(3S)-1-(2-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine;6-[[(3R,4R)-4-[4-[(3S)-1-(3-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine;6-[[(3R,4R)-4-[4-[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine has a molecular weight of 1727.17 g/mol, XLogP of 16.14, 33 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(3R,4R)-4-[4-[(3S)-1-(2-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine;6-[[(3R,4R)-4-[4-[(3S)-1-(3-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine;6-[[(3R,4R)-4-[4-[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 158878986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).