9'-fluorospiro[1,3-oxazolidine-4,5'-3,4-dihydro-1H-2-benzoxepine]-2-one

C12H12FNO3 — CID 166499731

IUPAC9'-fluorospiro[1,3-oxazolidine-4,5'-3,4-dihydro-1H-2-benzoxepine]-2-one
SMILESO=C1NC2(CCOCc3c(F)cccc32)CO1
InChIInChI=1S/C12H12FNO3/c13-10-3-1-2-9-8(10)6-16-5-4-12(9)7-17-11(15)14-12/h1-3H,4-7H2,(H,14,15)
InChIKeyBSQSUUDOMIWCHT-UHFFFAOYSA-N
MW237.23 g/mol
LogP1.68
Rot. Bonds

About 9'-fluorospiro[1,3-oxazolidine-4,5'-3,4-dihydro-1H-2-benzoxepine]-2-one

9'-fluorospiro[1,3-oxazolidine-4,5'-3,4-dihydro-1H-2-benzoxepine]-2-one (PubChem CID 166499731) has the molecular formula C12H12FNO3 and a molecular weight of 237.23 g/mol. Its IUPAC name is 9'-fluorospiro[1,3-oxazolidine-4,5'-3,4-dihydro-1H-2-benzoxepine]-2-one.

Molecular Properties

Compound Name9'-fluorospiro[1,3-oxazolidine-4,5'-3,4-dihydro-1H-2-benzoxepine]-2-one
PubChem CID166499731
Molecular FormulaC12H12FNO3
Molecular Weight237.23 g/mol
Exact Mass237.08
IUPAC Name9'-fluorospiro[1,3-oxazolidine-4,5'-3,4-dihydro-1H-2-benzoxepine]-2-one
SMILESO=C1NC2(CCOCc3c(F)cccc32)CO1
InChIInChI=1S/C12H12FNO3/c13-10-3-1-2-9-8(10)6-16-5-4-12(9)7-17-11(15)14-12/h1-3H,4-7H2,(H,14,15)
InChIKeyBSQSUUDOMIWCHT-UHFFFAOYSA-N
XLogP1.68
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.23
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9'-fluorospiro[1,3-oxazolidine-4,5'-3,4-dihydro-1H-2-benzoxepine]-2-one?
The IUPAC name of 9'-fluorospiro[1,3-oxazolidine-4,5'-3,4-dihydro-1H-2-benzoxepine]-2-one (CID 166499731) is 9'-fluorospiro[1,3-oxazolidine-4,5'-3,4-dihydro-1H-2-benzoxepine]-2-one.
What is the SMILES notation for 9'-fluorospiro[1,3-oxazolidine-4,5'-3,4-dihydro-1H-2-benzoxepine]-2-one?
The canonical SMILES for 9'-fluorospiro[1,3-oxazolidine-4,5'-3,4-dihydro-1H-2-benzoxepine]-2-one is O=C1NC2(CCOCc3c(F)cccc32)CO1.
What is the InChIKey of 9'-fluorospiro[1,3-oxazolidine-4,5'-3,4-dihydro-1H-2-benzoxepine]-2-one?
The InChIKey is BSQSUUDOMIWCHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO3/c13-10-3-1-2-9-8(10)6-16-5-4-12(9)7-17-11(15)14-12/h1-3H,4-7H2,(H,14,15).
What are the key properties of 9'-fluorospiro[1,3-oxazolidine-4,5'-3,4-dihydro-1H-2-benzoxepine]-2-one?
9'-fluorospiro[1,3-oxazolidine-4,5'-3,4-dihydro-1H-2-benzoxepine]-2-one has a molecular weight of 237.23 g/mol, XLogP of 1.68, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9'-fluorospiro[1,3-oxazolidine-4,5'-3,4-dihydro-1H-2-benzoxepine]-2-one is sourced from PubChem (CID 166499731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).