methyl 2-[6-[[(1R)-4-(1,4-oxazepan-4-ylmethyl)-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate

C27H30F3NO5 — CID 90312374

About methyl 2-[6-[[(1R)-4-(1,4-oxazepan-4-ylmethyl)-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate

methyl 2-[6-[[(1R)-4-(1,4-oxazepan-4-ylmethyl)-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (PubChem CID 90312374) has the molecular formula C27H30F3NO5 and a molecular weight of 505.53 g/mol. Its IUPAC name is methyl 2-[6-[[(1R)-4-(1,4-oxazepan-4-ylmethyl)-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[6-[[(1R)-4-(1,4-oxazepan-4-ylmethyl)-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
• PubChem CID: 90312374
• Molecular Formula: C27H30F3NO5
• Molecular Weight: 505.53 g/mol
• Exact Mass: 505.21
• IUPAC Name: methyl 2-[6-[[(1R)-4-(1,4-oxazepan-4-ylmethyl)-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
• SMILES: COC(=O)CC1COc2cc(O[C@@H]3CCc4c3ccc(C(F)(F)F)c4CN3CCCOCC3)ccc21
• InChI: InChI=1S/C27H30F3NO5/c1-33-26(32)13-17-16-35-25-14-18(3-4-19(17)25)36-24-8-6-20-21(24)5-7-23(27(28,29)30)22(20)15-31-9-2-11-34-12-10-31/h3-5,7,14,17,24H,2,6,8-13,15-16H2,1H3/t17?,24-/m1/s1
• InChIKey: RUZCKOWOPCLAIJ-FZYLFJGDSA-N
• XLogP: 5.03
• TPSA: 57.23 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.53
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-[[(1R)-4-(1,4-oxazepan-4-ylmethyl)-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?

The IUPAC name of methyl 2-[6-[[(1R)-4-(1,4-oxazepan-4-ylmethyl)-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (CID 90312374) is methyl 2-[6-[[(1R)-4-(1,4-oxazepan-4-ylmethyl)-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate.

What is the SMILES notation for methyl 2-[6-[[(1R)-4-(1,4-oxazepan-4-ylmethyl)-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?

The canonical SMILES for methyl 2-[6-[[(1R)-4-(1,4-oxazepan-4-ylmethyl)-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is COC(=O)CC1COc2cc(O[C@@H]3CCc4c3ccc(C(F)(F)F)c4CN3CCCOCC3)ccc21.

What is the InChIKey of methyl 2-[6-[[(1R)-4-(1,4-oxazepan-4-ylmethyl)-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?

The InChIKey is RUZCKOWOPCLAIJ-FZYLFJGDSA-N. The full InChI is InChI=1S/C27H30F3NO5/c1-33-26(32)13-17-16-35-25-14-18(3-4-19(17)25)36-24-8-6-20-21(24)5-7-23(27(28,29)30)22(20)15-31-9-2-11-34-12-10-31/h3-5,7,14,17,24H,2,6,8-13,15-16H2,1H3/t17?,24-/m1/s1.

What are the key properties of methyl 2-[6-[[(1R)-4-(1,4-oxazepan-4-ylmethyl)-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?

methyl 2-[6-[[(1R)-4-(1,4-oxazepan-4-ylmethyl)-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate has a molecular weight of 505.53 g/mol, XLogP of 5.03, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[6-[[(1R)-4-(1,4-oxazepan-4-ylmethyl)-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is sourced from PubChem (CID 90312374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).