3-(9-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,2-oxazol-5-amine

C14H15ClN2O3 — CID 117475313

IUPAC3-(9-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,2-oxazol-5-amine
SMILESCCc1c(-c2cc(N)on2)cc(Cl)c2c1OCCCO2
InChIInChI=1S/C14H15ClN2O3/c1-2-8-9(11-7-12(16)20-17-11)6-10(15)14-13(8)18-4-3-5-19-14/h6-7H,2-5,16H2,1H3
InChIKeyQRTUDDWWISAPLL-UHFFFAOYSA-N
MW294.74 g/mol
LogP3.30
Rot. Bonds2

About 3-(9-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,2-oxazol-5-amine

3-(9-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,2-oxazol-5-amine (PubChem CID 117475313) has the molecular formula C14H15ClN2O3 and a molecular weight of 294.74 g/mol. Its IUPAC name is 3-(9-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,2-oxazol-5-amine.

Molecular Properties

Compound Name3-(9-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,2-oxazol-5-amine
PubChem CID117475313
Molecular FormulaC14H15ClN2O3
Molecular Weight294.74 g/mol
Exact Mass294.08
IUPAC Name3-(9-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,2-oxazol-5-amine
SMILESCCc1c(-c2cc(N)on2)cc(Cl)c2c1OCCCO2
InChIInChI=1S/C14H15ClN2O3/c1-2-8-9(11-7-12(16)20-17-11)6-10(15)14-13(8)18-4-3-5-19-14/h6-7H,2-5,16H2,1H3
InChIKeyQRTUDDWWISAPLL-UHFFFAOYSA-N
XLogP3.30
TPSA70.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.74
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-(9-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,2-oxazol-5-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(8-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-5-amine
CID 117473933
3-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,2-oxazol-5-amine
CID 117495906
3-(3-chloro-2-ethyl-4,5-dimethoxyphenyl)-1,2-oxazol-5-amine
CID 117454226
3-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,2-oxazol-5-amine
CID 117378355
3-(5-chloro-2-fluoro-4-methylphenyl)-1,2-oxazol-5-amine
CID 117325886
1-(9-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(methylamino)ethanol
CID 117460368
3-(7-chloro-6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)-1,2-oxazol-5-amine
CID 117420567
1-(9-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-2-one
CID 117425541
2-(9-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylethanamine
CID 117428025
4-(7-chloro-4-ethyl-1,3-benzodioxol-5-yl)-1H-pyrazol-5-amine
CID 117418417
3-[2-chloro-4-(fluoromethyl)phenyl]-1,2-oxazol-5-amine
CID 117325883
3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazol-5-amine
CID 117372927

Frequently Asked Questions

What is the IUPAC name of 3-(9-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,2-oxazol-5-amine?
The IUPAC name of 3-(9-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,2-oxazol-5-amine (CID 117475313) is 3-(9-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,2-oxazol-5-amine.
What is the SMILES notation for 3-(9-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,2-oxazol-5-amine?
The canonical SMILES for 3-(9-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,2-oxazol-5-amine is CCc1c(-c2cc(N)on2)cc(Cl)c2c1OCCCO2.
What is the InChIKey of 3-(9-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,2-oxazol-5-amine?
The InChIKey is QRTUDDWWISAPLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O3/c1-2-8-9(11-7-12(16)20-17-11)6-10(15)14-13(8)18-4-3-5-19-14/h6-7H,2-5,16H2,1H3.
What are the key properties of 3-(9-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,2-oxazol-5-amine?
3-(9-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,2-oxazol-5-amine has a molecular weight of 294.74 g/mol, XLogP of 3.30, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(9-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,2-oxazol-5-amine is sourced from PubChem (CID 117475313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).