1'-[(4-fluorophenyl)methyl]spiro[2,4-dihydro-1,4-benzoxazepine-3,3'-pyrrolidine]-5-one

C19H19FN2O2 — CID 134794465

IUPAC1'-[(4-fluorophenyl)methyl]spiro[2,4-dihydro-1,4-benzoxazepine-3,3'-pyrrolidine]-5-one
SMILESO=C1NC2(CCN(Cc3ccc(F)cc3)C2)COc2ccccc21
InChIInChI=1S/C19H19FN2O2/c20-15-7-5-14(6-8-15)11-22-10-9-19(12-22)13-24-17-4-2-1-3-16(17)18(23)21-19/h1-8H,9-13H2,(H,21,23)
InChIKeyJUEJUDMWIZJEKB-UHFFFAOYSA-N
MW326.37 g/mol
LogP2.59
Rot. Bonds2

About 1'-[(4-fluorophenyl)methyl]spiro[2,4-dihydro-1,4-benzoxazepine-3,3'-pyrrolidine]-5-one

1'-[(4-fluorophenyl)methyl]spiro[2,4-dihydro-1,4-benzoxazepine-3,3'-pyrrolidine]-5-one (PubChem CID 134794465) has the molecular formula C19H19FN2O2 and a molecular weight of 326.37 g/mol. Its IUPAC name is 1'-[(4-fluorophenyl)methyl]spiro[2,4-dihydro-1,4-benzoxazepine-3,3'-pyrrolidine]-5-one.

Molecular Properties

Compound Name1'-[(4-fluorophenyl)methyl]spiro[2,4-dihydro-1,4-benzoxazepine-3,3'-pyrrolidine]-5-one
PubChem CID134794465
Molecular FormulaC19H19FN2O2
Molecular Weight326.37 g/mol
Exact Mass326.14
IUPAC Name1'-[(4-fluorophenyl)methyl]spiro[2,4-dihydro-1,4-benzoxazepine-3,3'-pyrrolidine]-5-one
SMILESO=C1NC2(CCN(Cc3ccc(F)cc3)C2)COc2ccccc21
InChIInChI=1S/C19H19FN2O2/c20-15-7-5-14(6-8-15)11-22-10-9-19(12-22)13-24-17-4-2-1-3-16(17)18(23)21-19/h1-8H,9-13H2,(H,21,23)
InChIKeyJUEJUDMWIZJEKB-UHFFFAOYSA-N
XLogP2.59
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1'-[(4-fluorophenyl)methyl]spiro[2,4-dihydro-1,4-benzoxazepine-3,3'-pyrrolidine]-5-one?
The IUPAC name of 1'-[(4-fluorophenyl)methyl]spiro[2,4-dihydro-1,4-benzoxazepine-3,3'-pyrrolidine]-5-one (CID 134794465) is 1'-[(4-fluorophenyl)methyl]spiro[2,4-dihydro-1,4-benzoxazepine-3,3'-pyrrolidine]-5-one.
What is the SMILES notation for 1'-[(4-fluorophenyl)methyl]spiro[2,4-dihydro-1,4-benzoxazepine-3,3'-pyrrolidine]-5-one?
The canonical SMILES for 1'-[(4-fluorophenyl)methyl]spiro[2,4-dihydro-1,4-benzoxazepine-3,3'-pyrrolidine]-5-one is O=C1NC2(CCN(Cc3ccc(F)cc3)C2)COc2ccccc21.
What is the InChIKey of 1'-[(4-fluorophenyl)methyl]spiro[2,4-dihydro-1,4-benzoxazepine-3,3'-pyrrolidine]-5-one?
The InChIKey is JUEJUDMWIZJEKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN2O2/c20-15-7-5-14(6-8-15)11-22-10-9-19(12-22)13-24-17-4-2-1-3-16(17)18(23)21-19/h1-8H,9-13H2,(H,21,23).
What are the key properties of 1'-[(4-fluorophenyl)methyl]spiro[2,4-dihydro-1,4-benzoxazepine-3,3'-pyrrolidine]-5-one?
1'-[(4-fluorophenyl)methyl]spiro[2,4-dihydro-1,4-benzoxazepine-3,3'-pyrrolidine]-5-one has a molecular weight of 326.37 g/mol, XLogP of 2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[(4-fluorophenyl)methyl]spiro[2,4-dihydro-1,4-benzoxazepine-3,3'-pyrrolidine]-5-one is sourced from PubChem (CID 134794465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).