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

C14H15FN2O3 — CID 117445855

IUPAC5-[7-(1-fluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-1,2-oxazol-3-amine
SMILESCC(F)c1cc2c(cc1-c1cc(N)no1)OCCCO2
InChIInChI=1S/C14H15FN2O3/c1-8(15)9-5-12-13(19-4-2-3-18-12)6-10(9)11-7-14(16)17-20-11/h5-8H,2-4H2,1H3,(H2,16,17)
InChIKeyKVZDFORREMHKEP-UHFFFAOYSA-N
MW278.28 g/mol
LogP3.12
Rot. Bonds2

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

5-[7-(1-fluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-1,2-oxazol-3-amine (PubChem CID 117445855) has the molecular formula C14H15FN2O3 and a molecular weight of 278.28 g/mol. Its IUPAC name is 5-[7-(1-fluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-1,2-oxazol-3-amine.

Molecular Properties

Compound Name5-[7-(1-fluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-1,2-oxazol-3-amine
PubChem CID117445855
Molecular FormulaC14H15FN2O3
Molecular Weight278.28 g/mol
Exact Mass278.11
IUPAC Name5-[7-(1-fluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-1,2-oxazol-3-amine
SMILESCC(F)c1cc2c(cc1-c1cc(N)no1)OCCCO2
InChIInChI=1S/C14H15FN2O3/c1-8(15)9-5-12-13(19-4-2-3-18-12)6-10(9)11-7-14(16)17-20-11/h5-8H,2-4H2,1H3,(H2,16,17)
InChIKeyKVZDFORREMHKEP-UHFFFAOYSA-N
XLogP3.12
TPSA70.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.28
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

5-[7-(1-fluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-1,2-oxazole-3-carboxylic acid
CID 117492259
5-(7-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1H-pyrazol-3-amine
CID 117435984
5-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1,2-oxazol-3-amine
CID 117373049
5-[7-(difluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-1,2-oxazol-3-amine
CID 117423939
5-(6-bromo-1,3-benzodioxol-5-yl)-1,2-oxazol-3-amine
CID 117454781
5-(6-fluoro-1,3-benzodioxol-5-yl)-1,2-oxazol-3-amine
CID 117317439
5-(6-ethyl-1,3-benzodioxol-5-yl)-1,2-oxazol-3-amine
CID 117335995
6-(3-amino-1,2-oxazol-5-yl)-1,3-benzodioxol-5-ol
CID 136993765
5-(6-bromo-5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)-1,2-oxazol-3-amine
CID 117495870
5-[6-(difluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-1,2-oxazole-3-carboxylic acid
CID 117478676
5-(2-propan-2-ylphenyl)-1,2-oxazol-3-amine
CID 117290994
O-[2-[7-(1-fluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]ethyl]hydroxylamine
CID 117391048

Frequently Asked Questions

What is the IUPAC name of 5-[7-(1-fluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-1,2-oxazol-3-amine?
The IUPAC name of 5-[7-(1-fluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-1,2-oxazol-3-amine (CID 117445855) is 5-[7-(1-fluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-1,2-oxazol-3-amine.
What is the SMILES notation for 5-[7-(1-fluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-1,2-oxazol-3-amine?
The canonical SMILES for 5-[7-(1-fluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-1,2-oxazol-3-amine is CC(F)c1cc2c(cc1-c1cc(N)no1)OCCCO2.
What is the InChIKey of 5-[7-(1-fluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-1,2-oxazol-3-amine?
The InChIKey is KVZDFORREMHKEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2O3/c1-8(15)9-5-12-13(19-4-2-3-18-12)6-10(9)11-7-14(16)17-20-11/h5-8H,2-4H2,1H3,(H2,16,17).
What are the key properties of 5-[7-(1-fluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-1,2-oxazol-3-amine?
5-[7-(1-fluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-1,2-oxazol-3-amine has a molecular weight of 278.28 g/mol, XLogP of 3.12, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-(1-fluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-1,2-oxazol-3-amine is sourced from PubChem (CID 117445855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).