1-carbamoyl-2-[1-(4,4-dimethylcyclohexyl)piperidin-4-yl]-6-fluoro-3-oxo-1H-isoindole-4-carboxylic acid

C23H30FN3O4 — CID 90112930

IUPAC1-carbamoyl-2-[1-(4,4-dimethylcyclohexyl)piperidin-4-yl]-6-fluoro-3-oxo-1H-isoindole-4-carboxylic acid
SMILESCC1(C)CCC(N2CCC(N3C(=O)c4c(C(=O)O)cc(F)cc4C3C(N)=O)CC2)CC1
InChIInChI=1S/C23H30FN3O4/c1-23(2)7-3-14(4-8-23)26-9-5-15(6-10-26)27-19(20(25)28)16-11-13(24)12-17(22(30)31)18(16)21(27)29/h11-12,14-15,19H,3-10H2,1-2H3,(H2,25,28)(H,30,31)
InChIKeyFAWGPPIOYIZJFE-UHFFFAOYSA-N
MW431.51 g/mol
LogP2.94
Rot. Bonds4

About 1-carbamoyl-2-[1-(4,4-dimethylcyclohexyl)piperidin-4-yl]-6-fluoro-3-oxo-1H-isoindole-4-carboxylic acid

1-carbamoyl-2-[1-(4,4-dimethylcyclohexyl)piperidin-4-yl]-6-fluoro-3-oxo-1H-isoindole-4-carboxylic acid (PubChem CID 90112930) has the molecular formula C23H30FN3O4 and a molecular weight of 431.51 g/mol. Its IUPAC name is 1-carbamoyl-2-[1-(4,4-dimethylcyclohexyl)piperidin-4-yl]-6-fluoro-3-oxo-1H-isoindole-4-carboxylic acid.

Molecular Properties

Compound Name1-carbamoyl-2-[1-(4,4-dimethylcyclohexyl)piperidin-4-yl]-6-fluoro-3-oxo-1H-isoindole-4-carboxylic acid
PubChem CID90112930
Molecular FormulaC23H30FN3O4
Molecular Weight431.51 g/mol
Exact Mass431.22
IUPAC Name1-carbamoyl-2-[1-(4,4-dimethylcyclohexyl)piperidin-4-yl]-6-fluoro-3-oxo-1H-isoindole-4-carboxylic acid
SMILESCC1(C)CCC(N2CCC(N3C(=O)c4c(C(=O)O)cc(F)cc4C3C(N)=O)CC2)CC1
InChIInChI=1S/C23H30FN3O4/c1-23(2)7-3-14(4-8-23)26-9-5-15(6-10-26)27-19(20(25)28)16-11-13(24)12-17(22(30)31)18(16)21(27)29/h11-12,14-15,19H,3-10H2,1-2H3,(H2,25,28)(H,30,31)
InChIKeyFAWGPPIOYIZJFE-UHFFFAOYSA-N
XLogP2.94
TPSA103.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-carbamoyl-2-[1-(4,4-dimethylcyclohexyl)piperidin-4-yl]-6-fluoro-3-oxo-1H-isoindole-4-carboxylic acid?
The IUPAC name of 1-carbamoyl-2-[1-(4,4-dimethylcyclohexyl)piperidin-4-yl]-6-fluoro-3-oxo-1H-isoindole-4-carboxylic acid (CID 90112930) is 1-carbamoyl-2-[1-(4,4-dimethylcyclohexyl)piperidin-4-yl]-6-fluoro-3-oxo-1H-isoindole-4-carboxylic acid.
What is the SMILES notation for 1-carbamoyl-2-[1-(4,4-dimethylcyclohexyl)piperidin-4-yl]-6-fluoro-3-oxo-1H-isoindole-4-carboxylic acid?
The canonical SMILES for 1-carbamoyl-2-[1-(4,4-dimethylcyclohexyl)piperidin-4-yl]-6-fluoro-3-oxo-1H-isoindole-4-carboxylic acid is CC1(C)CCC(N2CCC(N3C(=O)c4c(C(=O)O)cc(F)cc4C3C(N)=O)CC2)CC1.
What is the InChIKey of 1-carbamoyl-2-[1-(4,4-dimethylcyclohexyl)piperidin-4-yl]-6-fluoro-3-oxo-1H-isoindole-4-carboxylic acid?
The InChIKey is FAWGPPIOYIZJFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN3O4/c1-23(2)7-3-14(4-8-23)26-9-5-15(6-10-26)27-19(20(25)28)16-11-13(24)12-17(22(30)31)18(16)21(27)29/h11-12,14-15,19H,3-10H2,1-2H3,(H2,25,28)(H,30,31).
What are the key properties of 1-carbamoyl-2-[1-(4,4-dimethylcyclohexyl)piperidin-4-yl]-6-fluoro-3-oxo-1H-isoindole-4-carboxylic acid?
1-carbamoyl-2-[1-(4,4-dimethylcyclohexyl)piperidin-4-yl]-6-fluoro-3-oxo-1H-isoindole-4-carboxylic acid has a molecular weight of 431.51 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamoyl-2-[1-(4,4-dimethylcyclohexyl)piperidin-4-yl]-6-fluoro-3-oxo-1H-isoindole-4-carboxylic acid is sourced from PubChem (CID 90112930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).