dimethyl 1-[3-fluoro-4-[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]phenyl]azepine-2,3-dicarboxylate

C27H34FN3O6 — CID 168647721

About dimethyl 1-[3-fluoro-4-[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]phenyl]azepine-2,3-dicarboxylate

dimethyl 1-[3-fluoro-4-[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]phenyl]azepine-2,3-dicarboxylate (PubChem CID 168647721) has the molecular formula C27H34FN3O6 and a molecular weight of 515.58 g/mol. Its IUPAC name is dimethyl 1-[3-fluoro-4-[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]phenyl]azepine-2,3-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 1-[3-fluoro-4-[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]phenyl]azepine-2,3-dicarboxylate
• PubChem CID: 168647721
• Molecular Formula: C27H34FN3O6
• Molecular Weight: 515.58 g/mol
• Exact Mass: 515.24
• IUPAC Name: dimethyl 1-[3-fluoro-4-[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]phenyl]azepine-2,3-dicarboxylate
• SMILES: COC(=O)C1=C(C(=O)OC)N(c2ccc(N(C)C3CCN(C(=O)OC(C)(C)C)CC3)c(F)c2)C=CC=C1
• InChI: InChI=1S/C27H34FN3O6/c1-27(2,3)37-26(34)30-15-12-18(13-16-30)29(4)22-11-10-19(17-21(22)28)31-14-8-7-9-20(24(32)35-5)23(31)25(33)36-6/h7-11,14,17-18H,12-13,15-16H2,1-6H3
• InChIKey: FIXPPMAQDUBEKH-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 88.62 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.58
LogP ≤ 5	4.15
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-[3-fluoro-4-[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]phenyl]azepine-2,3-dicarboxylate?

The IUPAC name of dimethyl 1-[3-fluoro-4-[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]phenyl]azepine-2,3-dicarboxylate (CID 168647721) is dimethyl 1-[3-fluoro-4-[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]phenyl]azepine-2,3-dicarboxylate.

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

The canonical SMILES for dimethyl 1-[3-fluoro-4-[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]phenyl]azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc(N(C)C3CCN(C(=O)OC(C)(C)C)CC3)c(F)c2)C=CC=C1.

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

The InChIKey is FIXPPMAQDUBEKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FN3O6/c1-27(2,3)37-26(34)30-15-12-18(13-16-30)29(4)22-11-10-19(17-21(22)28)31-14-8-7-9-20(24(32)35-5)23(31)25(33)36-6/h7-11,14,17-18H,12-13,15-16H2,1-6H3.

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

dimethyl 1-[3-fluoro-4-[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]phenyl]azepine-2,3-dicarboxylate has a molecular weight of 515.58 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 1-[3-fluoro-4-[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]phenyl]azepine-2,3-dicarboxylate is sourced from PubChem (CID 168647721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).