3-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,2-oxazol-5-amine

C12H11FN2O3 — CID 117378355

IUPAC3-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,2-oxazol-5-amine
SMILESNc1cc(-c2cc3c(cc2F)OCCCO3)no1
InChIInChI=1S/C12H11FN2O3/c13-8-5-11-10(16-2-1-3-17-11)4-7(8)9-6-12(14)18-15-9/h4-6H,1-3,14H2
InChIKeyGBXKSTZMQDZVAV-UHFFFAOYSA-N
MW250.23 g/mol
LogP2.22
Rot. Bonds1

About 3-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,2-oxazol-5-amine

3-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,2-oxazol-5-amine (PubChem CID 117378355) has the molecular formula C12H11FN2O3 and a molecular weight of 250.23 g/mol. Its IUPAC name is 3-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,2-oxazol-5-amine.

Molecular Properties

Compound Name3-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,2-oxazol-5-amine
PubChem CID117378355
Molecular FormulaC12H11FN2O3
Molecular Weight250.23 g/mol
Exact Mass250.08
IUPAC Name3-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,2-oxazol-5-amine
SMILESNc1cc(-c2cc3c(cc2F)OCCCO3)no1
InChIInChI=1S/C12H11FN2O3/c13-8-5-11-10(16-2-1-3-17-11)4-7(8)9-6-12(14)18-15-9/h4-6H,1-3,14H2
InChIKeyGBXKSTZMQDZVAV-UHFFFAOYSA-N
XLogP2.22
TPSA70.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.23
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,2-oxazol-5-amine with MolForge

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Launch Full Analysis

Related Compounds

3-(6-fluoro-2,3-dihydro-1H-inden-5-yl)-1,2-oxazol-5-amine
CID 117310740
4-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,2-oxazol-5-amine
CID 117378364
3-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,2-oxazol-5-amine
CID 117495906
5-(5-amino-1,2-oxazol-3-yl)-7-fluoro-2,3-dihydro-1,4-benzodioxin-6-ol
CID 136942211
3-(5-chloro-2-fluoro-4-methylphenyl)-1,2-oxazol-5-amine
CID 117325886
5-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1H-pyrazol-3-amine
CID 117341723
3-(2,4-difluoro-5-propan-2-ylphenyl)-1,2-oxazol-5-amine
CID 117348551
5-(5-amino-1,2-oxazol-3-yl)-2,4-difluorobenzonitrile
CID 117315098
3-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-methylpyrazol-5-amine
CID 117375477
5-(5-amino-1,2-oxazol-3-yl)-2,3-dihydro-1,4-benzodioxin-7-ol
CID 117339872
3-(5-bromo-2-fluoro-4-methoxyphenyl)-1,2-oxazol-5-amine
CID 117462618
6-(5-amino-1,2-oxazol-3-yl)-8-bromo-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
CID 136995197

Frequently Asked Questions

What is the IUPAC name of 3-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,2-oxazol-5-amine?
The IUPAC name of 3-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,2-oxazol-5-amine (CID 117378355) is 3-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,2-oxazol-5-amine.
What is the SMILES notation for 3-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,2-oxazol-5-amine?
The canonical SMILES for 3-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,2-oxazol-5-amine is Nc1cc(-c2cc3c(cc2F)OCCCO3)no1.
What is the InChIKey of 3-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,2-oxazol-5-amine?
The InChIKey is GBXKSTZMQDZVAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O3/c13-8-5-11-10(16-2-1-3-17-11)4-7(8)9-6-12(14)18-15-9/h4-6H,1-3,14H2.
What are the key properties of 3-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,2-oxazol-5-amine?
3-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,2-oxazol-5-amine has a molecular weight of 250.23 g/mol, XLogP of 2.22, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,2-oxazol-5-amine is sourced from PubChem (CID 117378355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).