2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)cycloheptan-1-one

C15H25NO2 — CID 55094969

IUPAC2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)cycloheptan-1-one
SMILESO=C1CCCCCC1CN1CCOC2CCCC21
InChIInChI=1S/C15H25NO2/c17-14-7-3-1-2-5-12(14)11-16-9-10-18-15-8-4-6-13(15)16/h12-13,15H,1-11H2
InChIKeyLZQOCNSIZQFRKN-UHFFFAOYSA-N
MW251.37 g/mol
LogP2.39
Rot. Bonds2

About 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)cycloheptan-1-one

2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)cycloheptan-1-one (PubChem CID 55094969) has the molecular formula C15H25NO2 and a molecular weight of 251.37 g/mol. Its IUPAC name is 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)cycloheptan-1-one.

Molecular Properties

Compound Name2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)cycloheptan-1-one
PubChem CID55094969
Molecular FormulaC15H25NO2
Molecular Weight251.37 g/mol
Exact Mass251.19
IUPAC Name2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)cycloheptan-1-one
SMILESO=C1CCCCCC1CN1CCOC2CCCC21
InChIInChI=1S/C15H25NO2/c17-14-7-3-1-2-5-12(14)11-16-9-10-18-15-8-4-6-13(15)16/h12-13,15H,1-11H2
InChIKeyLZQOCNSIZQFRKN-UHFFFAOYSA-N
XLogP2.39
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)cycloheptan-1-one?
The IUPAC name of 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)cycloheptan-1-one (CID 55094969) is 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)cycloheptan-1-one.
What is the SMILES notation for 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)cycloheptan-1-one?
The canonical SMILES for 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)cycloheptan-1-one is O=C1CCCCCC1CN1CCOC2CCCC21.
What is the InChIKey of 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)cycloheptan-1-one?
The InChIKey is LZQOCNSIZQFRKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO2/c17-14-7-3-1-2-5-12(14)11-16-9-10-18-15-8-4-6-13(15)16/h12-13,15H,1-11H2.
What are the key properties of 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)cycloheptan-1-one?
2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)cycloheptan-1-one has a molecular weight of 251.37 g/mol, XLogP of 2.39, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)cycloheptan-1-one is sourced from PubChem (CID 55094969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).