methyl 7-fluoro-6-(1-isocyanocyclopropyl)-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylate

C26H33FN2O6 — CID 177299559

About methyl 7-fluoro-6-(1-isocyanocyclopropyl)-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylate

methyl 7-fluoro-6-(1-isocyanocyclopropyl)-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylate (PubChem CID 177299559) has the molecular formula C26H33FN2O6 and a molecular weight of 488.56 g/mol. Its IUPAC name is methyl 7-fluoro-6-(1-isocyanocyclopropyl)-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 7-fluoro-6-(1-isocyanocyclopropyl)-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylate
• PubChem CID: 177299559
• Molecular Formula: C26H33FN2O6
• Molecular Weight: 488.56 g/mol
• Exact Mass: 488.23
• IUPAC Name: methyl 7-fluoro-6-(1-isocyanocyclopropyl)-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylate
• SMILES: [C-]#[N+]C1(c2c(F)c3c(c(C)c2C(=O)OC)OC(C)(C2CCC(NC(=O)OC(C)(C)C)CC2)O3)CC1
• InChI: InChI=1S/C26H33FN2O6/c1-14-17(22(30)32-7)18(26(28-6)12-13-26)19(27)21-20(14)33-25(5,34-21)15-8-10-16(11-9-15)29-23(31)35-24(2,3)4/h15-16H,8-13H2,1-5,7H3,(H,29,31)
• InChIKey: FIVXIBNJSQXUGQ-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 87.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.56
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 7-fluoro-6-(1-isocyanocyclopropyl)-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylate?

The IUPAC name of methyl 7-fluoro-6-(1-isocyanocyclopropyl)-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylate (CID 177299559) is methyl 7-fluoro-6-(1-isocyanocyclopropyl)-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylate.

What is the SMILES notation for methyl 7-fluoro-6-(1-isocyanocyclopropyl)-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylate?

The canonical SMILES for methyl 7-fluoro-6-(1-isocyanocyclopropyl)-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylate is [C-]#[N+]C1(c2c(F)c3c(c(C)c2C(=O)OC)OC(C)(C2CCC(NC(=O)OC(C)(C)C)CC2)O3)CC1.

What is the InChIKey of methyl 7-fluoro-6-(1-isocyanocyclopropyl)-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylate?

The InChIKey is FIVXIBNJSQXUGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FN2O6/c1-14-17(22(30)32-7)18(26(28-6)12-13-26)19(27)21-20(14)33-25(5,34-21)15-8-10-16(11-9-15)29-23(31)35-24(2,3)4/h15-16H,8-13H2,1-5,7H3,(H,29,31).

What are the key properties of methyl 7-fluoro-6-(1-isocyanocyclopropyl)-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylate?

methyl 7-fluoro-6-(1-isocyanocyclopropyl)-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylate has a molecular weight of 488.56 g/mol, XLogP of 5.40, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 7-fluoro-6-(1-isocyanocyclopropyl)-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 177299559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).