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

C8H12N2O — CID 82651590

IUPAC2-methyl-5,6,7,8-tetrahydro-4H-[1,3]oxazolo[4,5-d]azepine
SMILESCc1nc2c(o1)CCNCC2
InChIInChI=1S/C8H12N2O/c1-6-10-7-2-4-9-5-3-8(7)11-6/h9H,2-5H2,1H3
InChIKeyORDFIPQNMAYZCC-UHFFFAOYSA-N
MW152.20 g/mol
LogP0.67
Rot. Bonds

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

2-methyl-5,6,7,8-tetrahydro-4H-[1,3]oxazolo[4,5-d]azepine (PubChem CID 82651590) has the molecular formula C8H12N2O and a molecular weight of 152.20 g/mol. Its IUPAC name is 2-methyl-5,6,7,8-tetrahydro-4H-[1,3]oxazolo[4,5-d]azepine.

Molecular Properties

Compound Name2-methyl-5,6,7,8-tetrahydro-4H-[1,3]oxazolo[4,5-d]azepine
PubChem CID82651590
Molecular FormulaC8H12N2O
Molecular Weight152.20 g/mol
Exact Mass152.09
IUPAC Name2-methyl-5,6,7,8-tetrahydro-4H-[1,3]oxazolo[4,5-d]azepine
SMILESCc1nc2c(o1)CCNCC2
InChIInChI=1S/C8H12N2O/c1-6-10-7-2-4-9-5-3-8(7)11-6/h9H,2-5H2,1H3
InChIKeyORDFIPQNMAYZCC-UHFFFAOYSA-N
XLogP0.67
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.20
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5,6,7,8-tetrahydro-4H-[1,3]oxazolo[4,5-d]azepine?
The IUPAC name of 2-methyl-5,6,7,8-tetrahydro-4H-[1,3]oxazolo[4,5-d]azepine (CID 82651590) is 2-methyl-5,6,7,8-tetrahydro-4H-[1,3]oxazolo[4,5-d]azepine.
What is the SMILES notation for 2-methyl-5,6,7,8-tetrahydro-4H-[1,3]oxazolo[4,5-d]azepine?
The canonical SMILES for 2-methyl-5,6,7,8-tetrahydro-4H-[1,3]oxazolo[4,5-d]azepine is Cc1nc2c(o1)CCNCC2.
What is the InChIKey of 2-methyl-5,6,7,8-tetrahydro-4H-[1,3]oxazolo[4,5-d]azepine?
The InChIKey is ORDFIPQNMAYZCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O/c1-6-10-7-2-4-9-5-3-8(7)11-6/h9H,2-5H2,1H3.
What are the key properties of 2-methyl-5,6,7,8-tetrahydro-4H-[1,3]oxazolo[4,5-d]azepine?
2-methyl-5,6,7,8-tetrahydro-4H-[1,3]oxazolo[4,5-d]azepine has a molecular weight of 152.20 g/mol, XLogP of 0.67, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5,6,7,8-tetrahydro-4H-[1,3]oxazolo[4,5-d]azepine is sourced from PubChem (CID 82651590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).