3-methyl-4,5,6,7-tetrahydrooxazepine

C6H11NO — CID 12958754

IUPAC3-methyl-4,5,6,7-tetrahydrooxazepine
SMILESCC1=NOCCCC1
InChIInChI=1S/C6H11NO/c1-6-4-2-3-5-8-7-6/h2-5H2,1H3
InChIKeySTTHMTSKNHZULM-UHFFFAOYSA-N
MW113.16 g/mol
LogP1.56
Rot. Bonds

About 3-methyl-4,5,6,7-tetrahydrooxazepine

3-methyl-4,5,6,7-tetrahydrooxazepine (PubChem CID 12958754) has the molecular formula C6H11NO and a molecular weight of 113.16 g/mol. Its IUPAC name is 3-methyl-4,5,6,7-tetrahydrooxazepine.

Molecular Properties

Compound Name3-methyl-4,5,6,7-tetrahydrooxazepine
PubChem CID12958754
Molecular FormulaC6H11NO
Molecular Weight113.16 g/mol
Exact Mass113.08
IUPAC Name3-methyl-4,5,6,7-tetrahydrooxazepine
SMILESCC1=NOCCCC1
InChIInChI=1S/C6H11NO/c1-6-4-2-3-5-8-7-6/h2-5H2,1H3
InChIKeySTTHMTSKNHZULM-UHFFFAOYSA-N
XLogP1.56
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500113.16
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-methyl-4,5,6,7-tetrahydrooxazepine 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

4H-1,2-Oxazine, 5,6-dihydro-3-methyl-
CID 12307804
3-Propyl-4,5-dihydro-1,2-oxazole
CID 11708053
3-Butyl-4,5-dihydro-1,2-oxazole
CID 12415358
3-ethyl-5,6-dihydro-4H-1,2-oxazine
CID 12719500
3-Ethyl-5-methyl-4,5-dihydro-1,2-oxazole
CID 14401180
3-Ethyl-4,5-dihydro-1,2-oxazole
CID 14907580
N-hexoxypropan-2-imine
CID 22964097
5-Methyl-3-propyl-4,5-dihydro-1,2-oxazole
CID 23397000
3,6-dimethyl-5,6-dihydro-4H-oxazine
CID 59168896
CID 59694525
CID 59694525
CID 59694811
CID 59694811
(5R)-5-methyl-3-propyl-4,5-dihydro-1,2-oxazole
CID 68273566

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4,5,6,7-tetrahydrooxazepine?
The IUPAC name of 3-methyl-4,5,6,7-tetrahydrooxazepine (CID 12958754) is 3-methyl-4,5,6,7-tetrahydrooxazepine.
What is the SMILES notation for 3-methyl-4,5,6,7-tetrahydrooxazepine?
The canonical SMILES for 3-methyl-4,5,6,7-tetrahydrooxazepine is CC1=NOCCCC1.
What is the InChIKey of 3-methyl-4,5,6,7-tetrahydrooxazepine?
The InChIKey is STTHMTSKNHZULM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO/c1-6-4-2-3-5-8-7-6/h2-5H2,1H3.
What are the key properties of 3-methyl-4,5,6,7-tetrahydrooxazepine?
3-methyl-4,5,6,7-tetrahydrooxazepine has a molecular weight of 113.16 g/mol, XLogP of 1.56, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4,5,6,7-tetrahydrooxazepine is sourced from PubChem (CID 12958754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).