6-[[4-[4-[1-(2,5-difluorophenyl)azetidin-3-yl]oxyphenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine

C33H39F2N3O4 — CID 68635249

About 6-[[4-[4-[1-(2,5-difluorophenyl)azetidin-3-yl]oxyphenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine

6-[[4-[4-[1-(2,5-difluorophenyl)azetidin-3-yl]oxyphenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine (PubChem CID 68635249) has the molecular formula C33H39F2N3O4 and a molecular weight of 579.69 g/mol. Its IUPAC name is 6-[[4-[4-[1-(2,5-difluorophenyl)azetidin-3-yl]oxyphenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

• Compound Name: 6-[[4-[4-[1-(2,5-difluorophenyl)azetidin-3-yl]oxyphenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine
• PubChem CID: 68635249
• Molecular Formula: C33H39F2N3O4
• Molecular Weight: 579.69 g/mol
• Exact Mass: 579.29
• IUPAC Name: 6-[[4-[4-[1-(2,5-difluorophenyl)azetidin-3-yl]oxyphenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine
• SMILES: COCCCN1CCOc2ccc(COC3CNCCC3c3ccc(OC4CN(c5cc(F)ccc5F)C4)cc3)cc21
• InChI: InChI=1S/C33H39F2N3O4/c1-39-15-2-13-37-14-16-40-32-10-3-23(17-31(32)37)22-41-33-19-36-12-11-28(33)24-4-7-26(8-5-24)42-27-20-38(21-27)30-18-25(34)6-9-29(30)35/h3-10,17-18,27-28,33,36H,2,11-16,19-22H2,1H3
• InChIKey: SPWDOKDJPOPFCI-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 55.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.69
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[4-[4-[1-(2,5-difluorophenyl)azetidin-3-yl]oxyphenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine?

The IUPAC name of 6-[[4-[4-[1-(2,5-difluorophenyl)azetidin-3-yl]oxyphenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine (CID 68635249) is 6-[[4-[4-[1-(2,5-difluorophenyl)azetidin-3-yl]oxyphenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine.

What is the SMILES notation for 6-[[4-[4-[1-(2,5-difluorophenyl)azetidin-3-yl]oxyphenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine?

The canonical SMILES for 6-[[4-[4-[1-(2,5-difluorophenyl)azetidin-3-yl]oxyphenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine is COCCCN1CCOc2ccc(COC3CNCCC3c3ccc(OC4CN(c5cc(F)ccc5F)C4)cc3)cc21.

What is the InChIKey of 6-[[4-[4-[1-(2,5-difluorophenyl)azetidin-3-yl]oxyphenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine?

The InChIKey is SPWDOKDJPOPFCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39F2N3O4/c1-39-15-2-13-37-14-16-40-32-10-3-23(17-31(32)37)22-41-33-19-36-12-11-28(33)24-4-7-26(8-5-24)42-27-20-38(21-27)30-18-25(34)6-9-29(30)35/h3-10,17-18,27-28,33,36H,2,11-16,19-22H2,1H3.

What are the key properties of 6-[[4-[4-[1-(2,5-difluorophenyl)azetidin-3-yl]oxyphenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine?

6-[[4-[4-[1-(2,5-difluorophenyl)azetidin-3-yl]oxyphenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine has a molecular weight of 579.69 g/mol, XLogP of 5.13, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[4-[4-[1-(2,5-difluorophenyl)azetidin-3-yl]oxyphenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 68635249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).