4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[1-(4-fluorophenyl)-2,2-dimethylpropyl]-4-oxobutanamide

C23H27FN2O3 — CID 56583090

IUPAC4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[1-(4-fluorophenyl)-2,2-dimethylpropyl]-4-oxobutanamide
SMILESCC(C)(C)C(NC(=O)CCC(=O)N1CCOc2ccccc21)c1ccc(F)cc1
InChIInChI=1S/C23H27FN2O3/c1-23(2,3)22(16-8-10-17(24)11-9-16)25-20(27)12-13-21(28)26-14-15-29-19-7-5-4-6-18(19)26/h4-11,22H,12-15H2,1-3H3,(H,25,27)
InChIKeyUFSDHCRYLRHLAS-UHFFFAOYSA-N
MW398.48 g/mol
LogP4.23
Rot. Bonds5

About 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[1-(4-fluorophenyl)-2,2-dimethylpropyl]-4-oxobutanamide

4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[1-(4-fluorophenyl)-2,2-dimethylpropyl]-4-oxobutanamide (PubChem CID 56583090) has the molecular formula C23H27FN2O3 and a molecular weight of 398.48 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[1-(4-fluorophenyl)-2,2-dimethylpropyl]-4-oxobutanamide.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[1-(4-fluorophenyl)-2,2-dimethylpropyl]-4-oxobutanamide
PubChem CID56583090
Molecular FormulaC23H27FN2O3
Molecular Weight398.48 g/mol
Exact Mass398.20
IUPAC Name4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[1-(4-fluorophenyl)-2,2-dimethylpropyl]-4-oxobutanamide
SMILESCC(C)(C)C(NC(=O)CCC(=O)N1CCOc2ccccc21)c1ccc(F)cc1
InChIInChI=1S/C23H27FN2O3/c1-23(2,3)22(16-8-10-17(24)11-9-16)25-20(27)12-13-21(28)26-14-15-29-19-7-5-4-6-18(19)26/h4-11,22H,12-15H2,1-3H3,(H,25,27)
InChIKeyUFSDHCRYLRHLAS-UHFFFAOYSA-N
XLogP4.23
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[1-(4-fluorophenyl)-2,2-dimethylpropyl]-4-oxobutanamide?
The IUPAC name of 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[1-(4-fluorophenyl)-2,2-dimethylpropyl]-4-oxobutanamide (CID 56583090) is 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[1-(4-fluorophenyl)-2,2-dimethylpropyl]-4-oxobutanamide.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[1-(4-fluorophenyl)-2,2-dimethylpropyl]-4-oxobutanamide?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[1-(4-fluorophenyl)-2,2-dimethylpropyl]-4-oxobutanamide is CC(C)(C)C(NC(=O)CCC(=O)N1CCOc2ccccc21)c1ccc(F)cc1.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[1-(4-fluorophenyl)-2,2-dimethylpropyl]-4-oxobutanamide?
The InChIKey is UFSDHCRYLRHLAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN2O3/c1-23(2,3)22(16-8-10-17(24)11-9-16)25-20(27)12-13-21(28)26-14-15-29-19-7-5-4-6-18(19)26/h4-11,22H,12-15H2,1-3H3,(H,25,27).
What are the key properties of 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[1-(4-fluorophenyl)-2,2-dimethylpropyl]-4-oxobutanamide?
4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[1-(4-fluorophenyl)-2,2-dimethylpropyl]-4-oxobutanamide has a molecular weight of 398.48 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[1-(4-fluorophenyl)-2,2-dimethylpropyl]-4-oxobutanamide is sourced from PubChem (CID 56583090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).