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

C12H12FNO3 — CID 175841637

IUPAC(4R)-9'-fluorospiro[1,3-oxazolidine-4,5'-3,4-dihydro-2H-1-benzoxepine]-2-one
SMILESO=C1N[C@@]2(CCCOc3c(F)cccc32)CO1
InChIInChI=1S/C12H12FNO3/c13-9-4-1-3-8-10(9)16-6-2-5-12(8)7-17-11(15)14-12/h1,3-4H,2,5-7H2,(H,14,15)/t12-/m0/s1
InChIKeyRNRRLFRZJPVCPE-LBPRGKRZSA-N
MW237.23 g/mol
LogP1.93
Rot. Bonds

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

(4R)-9'-fluorospiro[1,3-oxazolidine-4,5'-3,4-dihydro-2H-1-benzoxepine]-2-one (PubChem CID 175841637) has the molecular formula C12H12FNO3 and a molecular weight of 237.23 g/mol. Its IUPAC name is (4R)-9'-fluorospiro[1,3-oxazolidine-4,5'-3,4-dihydro-2H-1-benzoxepine]-2-one.

Molecular Properties

Compound Name(4R)-9'-fluorospiro[1,3-oxazolidine-4,5'-3,4-dihydro-2H-1-benzoxepine]-2-one
PubChem CID175841637
Molecular FormulaC12H12FNO3
Molecular Weight237.23 g/mol
Exact Mass237.08
IUPAC Name(4R)-9'-fluorospiro[1,3-oxazolidine-4,5'-3,4-dihydro-2H-1-benzoxepine]-2-one
SMILESO=C1N[C@@]2(CCCOc3c(F)cccc32)CO1
InChIInChI=1S/C12H12FNO3/c13-9-4-1-3-8-10(9)16-6-2-5-12(8)7-17-11(15)14-12/h1,3-4H,2,5-7H2,(H,14,15)/t12-/m0/s1
InChIKeyRNRRLFRZJPVCPE-LBPRGKRZSA-N
XLogP1.93
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 ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4R)-9'-fluorospiro[1,3-oxazolidine-4,5'-3,4-dihydro-2H-1-benzoxepine]-2-one with MolForge

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Related Compounds

(1R,6S)-1-(5-fluoro-2-methoxyphenyl)-4-oxa-2-azabicyclo[4.1.0]heptan-3-one
CID 149631629
5'-fluorospiro[1,3-oxazolidine-4,2'-3H-1-benzofuran]-2-one
CID 164156791
(4S)-7',8'-difluorospiro[1,3-oxazolidine-4,4'-2,3-dihydrochromene]-2-one
CID 166499637
9'-fluorospiro[1,3-oxazolidine-4,5'-3,4-dihydro-2H-1-benzoxepine]-2-one
CID 166499682
9'-fluorospiro[1,3-oxazolidine-4,5'-3,4-dihydro-1H-2-benzoxepine]-2-one
CID 166499731
4-[2-(Difluoromethoxy)phenyl]-4-methyl-1,3-oxazolidin-2-one
CID 65583643
4-(3-Fluoro-4-methoxyphenyl)-4-methyl-1,3-oxazolidin-2-one
CID 65584287
4-[3-(Difluoromethoxy)phenyl]-4-methyl-1,3-oxazolidin-2-one
CID 65585961
4-(2-Fluoro-6-methoxyphenyl)-4-methyl-1,3-oxazolidin-2-one
CID 104233673
ethyl N-(5-fluoro-2,3-dihydro-1-benzofuran-3-yl)carbamate
CID 110475786
methyl N-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)carbamate
CID 110477710
methyl N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)carbamate
CID 110477711

Frequently Asked Questions

What is the IUPAC name of (4R)-9'-fluorospiro[1,3-oxazolidine-4,5'-3,4-dihydro-2H-1-benzoxepine]-2-one?
The IUPAC name of (4R)-9'-fluorospiro[1,3-oxazolidine-4,5'-3,4-dihydro-2H-1-benzoxepine]-2-one (CID 175841637) is (4R)-9'-fluorospiro[1,3-oxazolidine-4,5'-3,4-dihydro-2H-1-benzoxepine]-2-one.
What is the SMILES notation for (4R)-9'-fluorospiro[1,3-oxazolidine-4,5'-3,4-dihydro-2H-1-benzoxepine]-2-one?
The canonical SMILES for (4R)-9'-fluorospiro[1,3-oxazolidine-4,5'-3,4-dihydro-2H-1-benzoxepine]-2-one is O=C1N[C@@]2(CCCOc3c(F)cccc32)CO1.
What is the InChIKey of (4R)-9'-fluorospiro[1,3-oxazolidine-4,5'-3,4-dihydro-2H-1-benzoxepine]-2-one?
The InChIKey is RNRRLFRZJPVCPE-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H12FNO3/c13-9-4-1-3-8-10(9)16-6-2-5-12(8)7-17-11(15)14-12/h1,3-4H,2,5-7H2,(H,14,15)/t12-/m0/s1.
What are the key properties of (4R)-9'-fluorospiro[1,3-oxazolidine-4,5'-3,4-dihydro-2H-1-benzoxepine]-2-one?
(4R)-9'-fluorospiro[1,3-oxazolidine-4,5'-3,4-dihydro-2H-1-benzoxepine]-2-one has a molecular weight of 237.23 g/mol, XLogP of 1.93, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-9'-fluorospiro[1,3-oxazolidine-4,5'-3,4-dihydro-2H-1-benzoxepine]-2-one is sourced from PubChem (CID 175841637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).