6-ethyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepin-2-amine;hydrochloride

C9H16ClN3O — CID 23615578

IUPAC6-ethyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepin-2-amine;hydrochloride
SMILESCCN1CCc2nc(N)oc2CC1.Cl
InChIInChI=1S/C9H15N3O.ClH/c1-2-12-5-3-7-8(4-6-12)13-9(10)11-7;/h2-6H2,1H3,(H2,10,11);1H
InChIKeyRISPXEICLQYFJX-UHFFFAOYSA-N
MW217.70 g/mol
LogP1.10
Rot. Bonds1

About 6-ethyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepin-2-amine;hydrochloride

6-ethyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepin-2-amine;hydrochloride (PubChem CID 23615578) has the molecular formula C9H16ClN3O and a molecular weight of 217.70 g/mol. Its IUPAC name is 6-ethyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepin-2-amine;hydrochloride.

Molecular Properties

Compound Name6-ethyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepin-2-amine;hydrochloride
PubChem CID23615578
Molecular FormulaC9H16ClN3O
Molecular Weight217.70 g/mol
Exact Mass217.10
IUPAC Name6-ethyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepin-2-amine;hydrochloride
SMILESCCN1CCc2nc(N)oc2CC1.Cl
InChIInChI=1S/C9H15N3O.ClH/c1-2-12-5-3-7-8(4-6-12)13-9(10)11-7;/h2-6H2,1H3,(H2,10,11);1H
InChIKeyRISPXEICLQYFJX-UHFFFAOYSA-N
XLogP1.10
TPSA55.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.70
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepin-2-amine;hydrochloride?
The IUPAC name of 6-ethyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepin-2-amine;hydrochloride (CID 23615578) is 6-ethyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepin-2-amine;hydrochloride.
What is the SMILES notation for 6-ethyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepin-2-amine;hydrochloride?
The canonical SMILES for 6-ethyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepin-2-amine;hydrochloride is CCN1CCc2nc(N)oc2CC1.Cl.
What is the InChIKey of 6-ethyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepin-2-amine;hydrochloride?
The InChIKey is RISPXEICLQYFJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O.ClH/c1-2-12-5-3-7-8(4-6-12)13-9(10)11-7;/h2-6H2,1H3,(H2,10,11);1H.
What are the key properties of 6-ethyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepin-2-amine;hydrochloride?
6-ethyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepin-2-amine;hydrochloride has a molecular weight of 217.70 g/mol, XLogP of 1.10, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepin-2-amine;hydrochloride is sourced from PubChem (CID 23615578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).