[(1R,2R)-2-[5-[(2,2-difluoroacetyl)iminocarbamoyl]-1,3-dihydroxyisoindol-2-yl]cyclohexyl] carbamate

C18H18F2N4O6 — CID 175006926

IUPAC[(1R,2R)-2-[5-[(2,2-difluoroacetyl)iminocarbamoyl]-1,3-dihydroxyisoindol-2-yl]cyclohexyl] carbamate
SMILESNC(=O)O[C@@H]1CCCC[C@H]1n1c(O)c2ccc(C(=O)/N=N/C(=O)C(F)F)cc2c1O
InChIInChI=1S/C18H18F2N4O6/c19-13(20)15(26)23-22-14(25)8-5-6-9-10(7-8)17(28)24(16(9)27)11-3-1-2-4-12(11)30-18(21)29/h5-7,11-13,27-28H,1-4H2,(H2,21,29)/b23-22+/t11-,12-/m1/s1
InChIKeyIKPNALDWSYILKO-AYEVHFAESA-N
MW424.36 g/mol
LogP3.02
Rot. Bonds4

About [(1R,2R)-2-[5-[(2,2-difluoroacetyl)iminocarbamoyl]-1,3-dihydroxyisoindol-2-yl]cyclohexyl] carbamate

[(1R,2R)-2-[5-[(2,2-difluoroacetyl)iminocarbamoyl]-1,3-dihydroxyisoindol-2-yl]cyclohexyl] carbamate (PubChem CID 175006926) has the molecular formula C18H18F2N4O6 and a molecular weight of 424.36 g/mol. Its IUPAC name is [(1R,2R)-2-[5-[(2,2-difluoroacetyl)iminocarbamoyl]-1,3-dihydroxyisoindol-2-yl]cyclohexyl] carbamate.

Molecular Properties

Compound Name[(1R,2R)-2-[5-[(2,2-difluoroacetyl)iminocarbamoyl]-1,3-dihydroxyisoindol-2-yl]cyclohexyl] carbamate
PubChem CID175006926
Molecular FormulaC18H18F2N4O6
Molecular Weight424.36 g/mol
Exact Mass424.12
IUPAC Name[(1R,2R)-2-[5-[(2,2-difluoroacetyl)iminocarbamoyl]-1,3-dihydroxyisoindol-2-yl]cyclohexyl] carbamate
SMILESNC(=O)O[C@@H]1CCCC[C@H]1n1c(O)c2ccc(C(=O)/N=N/C(=O)C(F)F)cc2c1O
InChIInChI=1S/C18H18F2N4O6/c19-13(20)15(26)23-22-14(25)8-5-6-9-10(7-8)17(28)24(16(9)27)11-3-1-2-4-12(11)30-18(21)29/h5-7,11-13,27-28H,1-4H2,(H2,21,29)/b23-22+/t11-,12-/m1/s1
InChIKeyIKPNALDWSYILKO-AYEVHFAESA-N
XLogP3.02
TPSA156.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.36
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-2-[5-[(2,2-difluoroacetyl)iminocarbamoyl]-1,3-dihydroxyisoindol-2-yl]cyclohexyl] carbamate?
The IUPAC name of [(1R,2R)-2-[5-[(2,2-difluoroacetyl)iminocarbamoyl]-1,3-dihydroxyisoindol-2-yl]cyclohexyl] carbamate (CID 175006926) is [(1R,2R)-2-[5-[(2,2-difluoroacetyl)iminocarbamoyl]-1,3-dihydroxyisoindol-2-yl]cyclohexyl] carbamate.
What is the SMILES notation for [(1R,2R)-2-[5-[(2,2-difluoroacetyl)iminocarbamoyl]-1,3-dihydroxyisoindol-2-yl]cyclohexyl] carbamate?
The canonical SMILES for [(1R,2R)-2-[5-[(2,2-difluoroacetyl)iminocarbamoyl]-1,3-dihydroxyisoindol-2-yl]cyclohexyl] carbamate is NC(=O)O[C@@H]1CCCC[C@H]1n1c(O)c2ccc(C(=O)/N=N/C(=O)C(F)F)cc2c1O.
What is the InChIKey of [(1R,2R)-2-[5-[(2,2-difluoroacetyl)iminocarbamoyl]-1,3-dihydroxyisoindol-2-yl]cyclohexyl] carbamate?
The InChIKey is IKPNALDWSYILKO-AYEVHFAESA-N. The full InChI is InChI=1S/C18H18F2N4O6/c19-13(20)15(26)23-22-14(25)8-5-6-9-10(7-8)17(28)24(16(9)27)11-3-1-2-4-12(11)30-18(21)29/h5-7,11-13,27-28H,1-4H2,(H2,21,29)/b23-22+/t11-,12-/m1/s1.
What are the key properties of [(1R,2R)-2-[5-[(2,2-difluoroacetyl)iminocarbamoyl]-1,3-dihydroxyisoindol-2-yl]cyclohexyl] carbamate?
[(1R,2R)-2-[5-[(2,2-difluoroacetyl)iminocarbamoyl]-1,3-dihydroxyisoindol-2-yl]cyclohexyl] carbamate has a molecular weight of 424.36 g/mol, XLogP of 3.02, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-2-[5-[(2,2-difluoroacetyl)iminocarbamoyl]-1,3-dihydroxyisoindol-2-yl]cyclohexyl] carbamate is sourced from PubChem (CID 175006926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).