N-tert-butyl-2-[2-(4-fluorophenyl)propyl]-5-hydroxy-4-methyl-3-oxo-1H-isoindole-1-carboxamide

C23H27FN2O3 — CID 68775185

IUPACN-tert-butyl-2-[2-(4-fluorophenyl)propyl]-5-hydroxy-4-methyl-3-oxo-1H-isoindole-1-carboxamide
SMILESCc1c(O)ccc2c1C(=O)N(CC(C)c1ccc(F)cc1)C2C(=O)NC(C)(C)C
InChIInChI=1S/C23H27FN2O3/c1-13(15-6-8-16(24)9-7-15)12-26-20(21(28)25-23(3,4)5)17-10-11-18(27)14(2)19(17)22(26)29/h6-11,13,20,27H,12H2,1-5H3,(H,25,28)
InChIKeyOXZATRAUEKOQPY-UHFFFAOYSA-N
MW398.48 g/mol
LogP4.06
Rot. Bonds4

About N-tert-butyl-2-[2-(4-fluorophenyl)propyl]-5-hydroxy-4-methyl-3-oxo-1H-isoindole-1-carboxamide

N-tert-butyl-2-[2-(4-fluorophenyl)propyl]-5-hydroxy-4-methyl-3-oxo-1H-isoindole-1-carboxamide (PubChem CID 68775185) has the molecular formula C23H27FN2O3 and a molecular weight of 398.48 g/mol. Its IUPAC name is N-tert-butyl-2-[2-(4-fluorophenyl)propyl]-5-hydroxy-4-methyl-3-oxo-1H-isoindole-1-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-2-[2-(4-fluorophenyl)propyl]-5-hydroxy-4-methyl-3-oxo-1H-isoindole-1-carboxamide
PubChem CID68775185
Molecular FormulaC23H27FN2O3
Molecular Weight398.48 g/mol
Exact Mass398.20
IUPAC NameN-tert-butyl-2-[2-(4-fluorophenyl)propyl]-5-hydroxy-4-methyl-3-oxo-1H-isoindole-1-carboxamide
SMILESCc1c(O)ccc2c1C(=O)N(CC(C)c1ccc(F)cc1)C2C(=O)NC(C)(C)C
InChIInChI=1S/C23H27FN2O3/c1-13(15-6-8-16(24)9-7-15)12-26-20(21(28)25-23(3,4)5)17-10-11-18(27)14(2)19(17)22(26)29/h6-11,13,20,27H,12H2,1-5H3,(H,25,28)
InChIKeyOXZATRAUEKOQPY-UHFFFAOYSA-N
XLogP4.06
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[2-(4-fluorophenyl)propyl]-5-hydroxy-4-methyl-3-oxo-1H-isoindole-1-carboxamide?
The IUPAC name of N-tert-butyl-2-[2-(4-fluorophenyl)propyl]-5-hydroxy-4-methyl-3-oxo-1H-isoindole-1-carboxamide (CID 68775185) is N-tert-butyl-2-[2-(4-fluorophenyl)propyl]-5-hydroxy-4-methyl-3-oxo-1H-isoindole-1-carboxamide.
What is the SMILES notation for N-tert-butyl-2-[2-(4-fluorophenyl)propyl]-5-hydroxy-4-methyl-3-oxo-1H-isoindole-1-carboxamide?
The canonical SMILES for N-tert-butyl-2-[2-(4-fluorophenyl)propyl]-5-hydroxy-4-methyl-3-oxo-1H-isoindole-1-carboxamide is Cc1c(O)ccc2c1C(=O)N(CC(C)c1ccc(F)cc1)C2C(=O)NC(C)(C)C.
What is the InChIKey of N-tert-butyl-2-[2-(4-fluorophenyl)propyl]-5-hydroxy-4-methyl-3-oxo-1H-isoindole-1-carboxamide?
The InChIKey is OXZATRAUEKOQPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN2O3/c1-13(15-6-8-16(24)9-7-15)12-26-20(21(28)25-23(3,4)5)17-10-11-18(27)14(2)19(17)22(26)29/h6-11,13,20,27H,12H2,1-5H3,(H,25,28).
What are the key properties of N-tert-butyl-2-[2-(4-fluorophenyl)propyl]-5-hydroxy-4-methyl-3-oxo-1H-isoindole-1-carboxamide?
N-tert-butyl-2-[2-(4-fluorophenyl)propyl]-5-hydroxy-4-methyl-3-oxo-1H-isoindole-1-carboxamide has a molecular weight of 398.48 g/mol, XLogP of 4.06, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[2-(4-fluorophenyl)propyl]-5-hydroxy-4-methyl-3-oxo-1H-isoindole-1-carboxamide is sourced from PubChem (CID 68775185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).