4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2,6-diamine

C7H12N4O — CID 123395530

IUPAC4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2,6-diamine
SMILESNc1nc2c(o1)CCN(N)CC2
InChIInChI=1S/C7H12N4O/c8-7-10-5-1-3-11(9)4-2-6(5)12-7/h1-4,9H2,(H2,8,10)
InChIKeyPOPCSMFAQBODLZ-UHFFFAOYSA-N
MW168.20 g/mol
LogP-0.47
Rot. Bonds

About 4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2,6-diamine

4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2,6-diamine (PubChem CID 123395530) has the molecular formula C7H12N4O and a molecular weight of 168.20 g/mol. Its IUPAC name is 4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2,6-diamine.

Molecular Properties

Compound Name4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2,6-diamine
PubChem CID123395530
Molecular FormulaC7H12N4O
Molecular Weight168.20 g/mol
Exact Mass168.10
IUPAC Name4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2,6-diamine
SMILESNc1nc2c(o1)CCN(N)CC2
InChIInChI=1S/C7H12N4O/c8-7-10-5-1-3-11(9)4-2-6(5)12-7/h1-4,9H2,(H2,8,10)
InChIKeyPOPCSMFAQBODLZ-UHFFFAOYSA-N
XLogP-0.47
TPSA81.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 5-0.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}

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Related Compounds

Azepexole
CID 2277
Azepexole hydrochloride
CID 169743
Azepexole (hydrochloride)
CID 23615578
6-Ethyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepin-2-amine;dihydrobromide
CID 45259526
b-Ht920 dihydrochloride
CID 16219007
6-Ethyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepin-2-amine;hydron;dichloride
CID 74764363
6-Ethyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepin-2-amine dichloride
CID 51371106
6-Ethyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepin-2-amine chloride
CID 53313207
6-Methyl-5,6,7,8-tetrahydro-4H-[1,3]oxazolo[4,5-d]azepin-2-amine
CID 15816909
6-Prop-2-enyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepin-2-amine
CID 16219008
5,6,7,8-Tetrahydro-4H-oxazolo[4,5-d]azepin-2-ylamine
CID 84649760
2-Methyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepin-6-amine
CID 123396019

Frequently Asked Questions

What is the IUPAC name of 4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2,6-diamine?
The IUPAC name of 4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2,6-diamine (CID 123395530) is 4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2,6-diamine.
What is the SMILES notation for 4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2,6-diamine?
The canonical SMILES for 4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2,6-diamine is Nc1nc2c(o1)CCN(N)CC2.
What is the InChIKey of 4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2,6-diamine?
The InChIKey is POPCSMFAQBODLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4O/c8-7-10-5-1-3-11(9)4-2-6(5)12-7/h1-4,9H2,(H2,8,10).
What are the key properties of 4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2,6-diamine?
4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2,6-diamine has a molecular weight of 168.20 g/mol, XLogP of -0.47, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2,6-diamine is sourced from PubChem (CID 123395530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).