(4S)-4-benzyl-3-[2-[1-[(6-bromo-7-methoxy-2,3-dihydro-1,4-benzodioxin-2-yl)methyl]piperidin-4-yl]ethyl]-1,3-oxazolidin-2-one

C27H33BrN2O5 — CID 122679417

About (4S)-4-benzyl-3-[2-[1-[(6-bromo-7-methoxy-2,3-dihydro-1,4-benzodioxin-2-yl)methyl]piperidin-4-yl]ethyl]-1,3-oxazolidin-2-one

(4S)-4-benzyl-3-[2-[1-[(6-bromo-7-methoxy-2,3-dihydro-1,4-benzodioxin-2-yl)methyl]piperidin-4-yl]ethyl]-1,3-oxazolidin-2-one (PubChem CID 122679417) has the molecular formula C27H33BrN2O5 and a molecular weight of 545.47 g/mol. Its IUPAC name is (4S)-4-benzyl-3-[2-[1-[(6-bromo-7-methoxy-2,3-dihydro-1,4-benzodioxin-2-yl)methyl]piperidin-4-yl]ethyl]-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: (4S)-4-benzyl-3-[2-[1-[(6-bromo-7-methoxy-2,3-dihydro-1,4-benzodioxin-2-yl)methyl]piperidin-4-yl]ethyl]-1,3-oxazolidin-2-one
• PubChem CID: 122679417
• Molecular Formula: C27H33BrN2O5
• Molecular Weight: 545.47 g/mol
• Exact Mass: 544.16
• IUPAC Name: (4S)-4-benzyl-3-[2-[1-[(6-bromo-7-methoxy-2,3-dihydro-1,4-benzodioxin-2-yl)methyl]piperidin-4-yl]ethyl]-1,3-oxazolidin-2-one
• SMILES: COc1cc2c(cc1Br)OCC(CN1CCC(CCN3C(=O)OC[C@@H]3Cc3ccccc3)CC1)O2
• InChI: InChI=1S/C27H33BrN2O5/c1-32-24-15-26-25(14-23(24)28)33-18-22(35-26)16-29-10-7-19(8-11-29)9-12-30-21(17-34-27(30)31)13-20-5-3-2-4-6-20/h2-6,14-15,19,21-22H,7-13,16-18H2,1H3/t21-,22?/m0/s1
• InChIKey: HTAVNVAECVUZDP-HMTLIYDFSA-N
• XLogP: 4.76
• TPSA: 60.47 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.47
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-3-[2-[1-[(6-bromo-7-methoxy-2,3-dihydro-1,4-benzodioxin-2-yl)methyl]piperidin-4-yl]ethyl]-1,3-oxazolidin-2-one?

The IUPAC name of (4S)-4-benzyl-3-[2-[1-[(6-bromo-7-methoxy-2,3-dihydro-1,4-benzodioxin-2-yl)methyl]piperidin-4-yl]ethyl]-1,3-oxazolidin-2-one (CID 122679417) is (4S)-4-benzyl-3-[2-[1-[(6-bromo-7-methoxy-2,3-dihydro-1,4-benzodioxin-2-yl)methyl]piperidin-4-yl]ethyl]-1,3-oxazolidin-2-one.

What is the SMILES notation for (4S)-4-benzyl-3-[2-[1-[(6-bromo-7-methoxy-2,3-dihydro-1,4-benzodioxin-2-yl)methyl]piperidin-4-yl]ethyl]-1,3-oxazolidin-2-one?

The canonical SMILES for (4S)-4-benzyl-3-[2-[1-[(6-bromo-7-methoxy-2,3-dihydro-1,4-benzodioxin-2-yl)methyl]piperidin-4-yl]ethyl]-1,3-oxazolidin-2-one is COc1cc2c(cc1Br)OCC(CN1CCC(CCN3C(=O)OC[C@@H]3Cc3ccccc3)CC1)O2.

What is the InChIKey of (4S)-4-benzyl-3-[2-[1-[(6-bromo-7-methoxy-2,3-dihydro-1,4-benzodioxin-2-yl)methyl]piperidin-4-yl]ethyl]-1,3-oxazolidin-2-one?

The InChIKey is HTAVNVAECVUZDP-HMTLIYDFSA-N. The full InChI is InChI=1S/C27H33BrN2O5/c1-32-24-15-26-25(14-23(24)28)33-18-22(35-26)16-29-10-7-19(8-11-29)9-12-30-21(17-34-27(30)31)13-20-5-3-2-4-6-20/h2-6,14-15,19,21-22H,7-13,16-18H2,1H3/t21-,22?/m0/s1.

What are the key properties of (4S)-4-benzyl-3-[2-[1-[(6-bromo-7-methoxy-2,3-dihydro-1,4-benzodioxin-2-yl)methyl]piperidin-4-yl]ethyl]-1,3-oxazolidin-2-one?

(4S)-4-benzyl-3-[2-[1-[(6-bromo-7-methoxy-2,3-dihydro-1,4-benzodioxin-2-yl)methyl]piperidin-4-yl]ethyl]-1,3-oxazolidin-2-one has a molecular weight of 545.47 g/mol, XLogP of 4.76, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-benzyl-3-[2-[1-[(6-bromo-7-methoxy-2,3-dihydro-1,4-benzodioxin-2-yl)methyl]piperidin-4-yl]ethyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 122679417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).