dimethyl 1-[5-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]azepine-2,3-dicarboxylate

C26H31FN2O7 — CID 168648424

About dimethyl 1-[5-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]azepine-2,3-dicarboxylate

dimethyl 1-[5-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]azepine-2,3-dicarboxylate (PubChem CID 168648424) has the molecular formula C26H31FN2O7 and a molecular weight of 502.54 g/mol. Its IUPAC name is dimethyl 1-[5-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]azepine-2,3-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 1-[5-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]azepine-2,3-dicarboxylate
• PubChem CID: 168648424
• Molecular Formula: C26H31FN2O7
• Molecular Weight: 502.54 g/mol
• Exact Mass: 502.21
• IUPAC Name: dimethyl 1-[5-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]azepine-2,3-dicarboxylate
• SMILES: COC(=O)C1=C(C(=O)OC)N(c2cc(F)ccc2OC2CCN(C(=O)OC(C)(C)C)CC2)C=CC=C1
• InChI: InChI=1S/C26H31FN2O7/c1-26(2,3)36-25(32)28-14-11-18(12-15-28)35-21-10-9-17(27)16-20(21)29-13-7-6-8-19(23(30)33-4)22(29)24(31)34-5/h6-10,13,16,18H,11-12,14-15H2,1-5H3
• InChIKey: YJQJPHKCFSRKSY-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 94.61 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.54
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[5-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]azepine-2,3-dicarboxylate?

The IUPAC name of dimethyl 1-[5-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]azepine-2,3-dicarboxylate (CID 168648424) is dimethyl 1-[5-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]azepine-2,3-dicarboxylate.

What is the SMILES notation for dimethyl 1-[5-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]azepine-2,3-dicarboxylate?

The canonical SMILES for dimethyl 1-[5-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2cc(F)ccc2OC2CCN(C(=O)OC(C)(C)C)CC2)C=CC=C1.

What is the InChIKey of dimethyl 1-[5-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]azepine-2,3-dicarboxylate?

The InChIKey is YJQJPHKCFSRKSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN2O7/c1-26(2,3)36-25(32)28-14-11-18(12-15-28)35-21-10-9-17(27)16-20(21)29-13-7-6-8-19(23(30)33-4)22(29)24(31)34-5/h6-10,13,16,18H,11-12,14-15H2,1-5H3.

What are the key properties of dimethyl 1-[5-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]azepine-2,3-dicarboxylate?

dimethyl 1-[5-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]azepine-2,3-dicarboxylate has a molecular weight of 502.54 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 1-[5-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]azepine-2,3-dicarboxylate is sourced from PubChem (CID 168648424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).