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

C9H15ClN3O- — CID 53313207

IUPAC6-ethyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepin-2-amine chloride
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/p-1
InChIKeyRISPXEICLQYFJX-UHFFFAOYSA-M
MW216.69 g/mol
LogP-2.32
Rot. Bonds1

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

6-ethyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepin-2-amine chloride (PubChem CID 53313207) has the molecular formula C9H15ClN3O- and a molecular weight of 216.69 g/mol. Its IUPAC name is 6-ethyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepin-2-amine chloride.

Molecular Properties

Compound Name6-ethyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepin-2-amine chloride
PubChem CID53313207
Molecular FormulaC9H15ClN3O-
Molecular Weight216.69 g/mol
Exact Mass216.09
IUPAC Name6-ethyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepin-2-amine chloride
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/p-1
InChIKeyRISPXEICLQYFJX-UHFFFAOYSA-M
XLogP-2.32
TPSA55.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.69
LogP ≤ 5-2.32
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 chloride?
The IUPAC name of 6-ethyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepin-2-amine chloride (CID 53313207) is 6-ethyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepin-2-amine chloride.
What is the SMILES notation for 6-ethyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepin-2-amine chloride?
The canonical SMILES for 6-ethyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepin-2-amine chloride 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 chloride?
The InChIKey is RISPXEICLQYFJX-UHFFFAOYSA-M. 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/p-1.
What are the key properties of 6-ethyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepin-2-amine chloride?
6-ethyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepin-2-amine chloride has a molecular weight of 216.69 g/mol, XLogP of -2.32, 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 chloride is sourced from PubChem (CID 53313207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).