7,8,9a-trimethyl-4a,5,6,7,8,9-hexahydro-4H-cyclohepta[b][1,4]oxazin-3-one

C12H21NO2 — CID 123227954

IUPAC7,8,9a-trimethyl-4a,5,6,7,8,9-hexahydro-4H-cyclohepta[b][1,4]oxazin-3-one
SMILESCC1CCC2NC(=O)COC2(C)CC1C
InChIInChI=1S/C12H21NO2/c1-8-4-5-10-12(3,6-9(8)2)15-7-11(14)13-10/h8-10H,4-7H2,1-3H3,(H,13,14)
InChIKeyQVRHMIUOMNACHO-UHFFFAOYSA-N
MW211.30 g/mol
LogP1.72
Rot. Bonds

About 7,8,9a-trimethyl-4a,5,6,7,8,9-hexahydro-4H-cyclohepta[b][1,4]oxazin-3-one

7,8,9a-trimethyl-4a,5,6,7,8,9-hexahydro-4H-cyclohepta[b][1,4]oxazin-3-one (PubChem CID 123227954) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is 7,8,9a-trimethyl-4a,5,6,7,8,9-hexahydro-4H-cyclohepta[b][1,4]oxazin-3-one.

Molecular Properties

Compound Name7,8,9a-trimethyl-4a,5,6,7,8,9-hexahydro-4H-cyclohepta[b][1,4]oxazin-3-one
PubChem CID123227954
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Name7,8,9a-trimethyl-4a,5,6,7,8,9-hexahydro-4H-cyclohepta[b][1,4]oxazin-3-one
SMILESCC1CCC2NC(=O)COC2(C)CC1C
InChIInChI=1S/C12H21NO2/c1-8-4-5-10-12(3,6-9(8)2)15-7-11(14)13-10/h8-10H,4-7H2,1-3H3,(H,13,14)
InChIKeyQVRHMIUOMNACHO-UHFFFAOYSA-N
XLogP1.72
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7,8,9a-trimethyl-4a,5,6,7,8,9-hexahydro-4H-cyclohepta[b][1,4]oxazin-3-one?
The IUPAC name of 7,8,9a-trimethyl-4a,5,6,7,8,9-hexahydro-4H-cyclohepta[b][1,4]oxazin-3-one (CID 123227954) is 7,8,9a-trimethyl-4a,5,6,7,8,9-hexahydro-4H-cyclohepta[b][1,4]oxazin-3-one.
What is the SMILES notation for 7,8,9a-trimethyl-4a,5,6,7,8,9-hexahydro-4H-cyclohepta[b][1,4]oxazin-3-one?
The canonical SMILES for 7,8,9a-trimethyl-4a,5,6,7,8,9-hexahydro-4H-cyclohepta[b][1,4]oxazin-3-one is CC1CCC2NC(=O)COC2(C)CC1C.
What is the InChIKey of 7,8,9a-trimethyl-4a,5,6,7,8,9-hexahydro-4H-cyclohepta[b][1,4]oxazin-3-one?
The InChIKey is QVRHMIUOMNACHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2/c1-8-4-5-10-12(3,6-9(8)2)15-7-11(14)13-10/h8-10H,4-7H2,1-3H3,(H,13,14).
What are the key properties of 7,8,9a-trimethyl-4a,5,6,7,8,9-hexahydro-4H-cyclohepta[b][1,4]oxazin-3-one?
7,8,9a-trimethyl-4a,5,6,7,8,9-hexahydro-4H-cyclohepta[b][1,4]oxazin-3-one has a molecular weight of 211.30 g/mol, XLogP of 1.72, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8,9a-trimethyl-4a,5,6,7,8,9-hexahydro-4H-cyclohepta[b][1,4]oxazin-3-one is sourced from PubChem (CID 123227954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).