tert-butyl 1-[[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]-1,3-dihydroisoindole-2-carboxylate

C25H24FN3O4 — CID 68747945

IUPACtert-butyl 1-[[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]-1,3-dihydroisoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2ccccc2C1C(=O)Nc1ccc(-n2ccccc2=O)cc1F
InChIInChI=1S/C25H24FN3O4/c1-25(2,3)33-24(32)29-15-16-8-4-5-9-18(16)22(29)23(31)27-20-12-11-17(14-19(20)26)28-13-7-6-10-21(28)30/h4-14,22H,15H2,1-3H3,(H,27,31)
InChIKeyTXHYHMNDBYJWNR-UHFFFAOYSA-N
MW449.48 g/mol
LogP4.41
Rot. Bonds3

About tert-butyl 1-[[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]-1,3-dihydroisoindole-2-carboxylate

tert-butyl 1-[[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]-1,3-dihydroisoindole-2-carboxylate (PubChem CID 68747945) has the molecular formula C25H24FN3O4 and a molecular weight of 449.48 g/mol. Its IUPAC name is tert-butyl 1-[[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]-1,3-dihydroisoindole-2-carboxylate
PubChem CID68747945
Molecular FormulaC25H24FN3O4
Molecular Weight449.48 g/mol
Exact Mass449.18
IUPAC Nametert-butyl 1-[[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]-1,3-dihydroisoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2ccccc2C1C(=O)Nc1ccc(-n2ccccc2=O)cc1F
InChIInChI=1S/C25H24FN3O4/c1-25(2,3)33-24(32)29-15-16-8-4-5-9-18(16)22(29)23(31)27-20-12-11-17(14-19(20)26)28-13-7-6-10-21(28)30/h4-14,22H,15H2,1-3H3,(H,27,31)
InChIKeyTXHYHMNDBYJWNR-UHFFFAOYSA-N
XLogP4.41
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.48
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]-1,3-dihydroisoindole-2-carboxylate?
The IUPAC name of tert-butyl 1-[[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]-1,3-dihydroisoindole-2-carboxylate (CID 68747945) is tert-butyl 1-[[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]-1,3-dihydroisoindole-2-carboxylate.
What is the SMILES notation for tert-butyl 1-[[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]-1,3-dihydroisoindole-2-carboxylate?
The canonical SMILES for tert-butyl 1-[[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]-1,3-dihydroisoindole-2-carboxylate is CC(C)(C)OC(=O)N1Cc2ccccc2C1C(=O)Nc1ccc(-n2ccccc2=O)cc1F.
What is the InChIKey of tert-butyl 1-[[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]-1,3-dihydroisoindole-2-carboxylate?
The InChIKey is TXHYHMNDBYJWNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN3O4/c1-25(2,3)33-24(32)29-15-16-8-4-5-9-18(16)22(29)23(31)27-20-12-11-17(14-19(20)26)28-13-7-6-10-21(28)30/h4-14,22H,15H2,1-3H3,(H,27,31).
What are the key properties of tert-butyl 1-[[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]-1,3-dihydroisoindole-2-carboxylate?
tert-butyl 1-[[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 449.48 g/mol, XLogP of 4.41, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 68747945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).