(4aS,9aS)-4,4a,5,6,7,8,9,9a-octahydro-3H-cyclohepta[e][1,3]oxazin-2-one

C9H15NO2 — CID 131027015

IUPAC(4aS,9aS)-4,4a,5,6,7,8,9,9a-octahydro-3H-cyclohepta[e][1,3]oxazin-2-one
SMILESO=C1NC[C@@H]2CCCCC[C@@H]2O1
InChIInChI=1S/C9H15NO2/c11-9-10-6-7-4-2-1-3-5-8(7)12-9/h7-8H,1-6H2,(H,10,11)/t7-,8-/m0/s1
InChIKeyQOEJBZKMQMDEDZ-YUMQZZPRSA-N
MW169.22 g/mol
LogP1.68
Rot. Bonds

About (4aS,9aS)-4,4a,5,6,7,8,9,9a-octahydro-3H-cyclohepta[e][1,3]oxazin-2-one

(4aS,9aS)-4,4a,5,6,7,8,9,9a-octahydro-3H-cyclohepta[e][1,3]oxazin-2-one (PubChem CID 131027015) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is (4aS,9aS)-4,4a,5,6,7,8,9,9a-octahydro-3H-cyclohepta[e][1,3]oxazin-2-one.

Molecular Properties

Compound Name(4aS,9aS)-4,4a,5,6,7,8,9,9a-octahydro-3H-cyclohepta[e][1,3]oxazin-2-one
PubChem CID131027015
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name(4aS,9aS)-4,4a,5,6,7,8,9,9a-octahydro-3H-cyclohepta[e][1,3]oxazin-2-one
SMILESO=C1NC[C@@H]2CCCCC[C@@H]2O1
InChIInChI=1S/C9H15NO2/c11-9-10-6-7-4-2-1-3-5-8(7)12-9/h7-8H,1-6H2,(H,10,11)/t7-,8-/m0/s1
InChIKeyQOEJBZKMQMDEDZ-YUMQZZPRSA-N
XLogP1.68
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 130596283
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(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydrochromen-2-one
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Frequently Asked Questions

What is the IUPAC name of (4aS,9aS)-4,4a,5,6,7,8,9,9a-octahydro-3H-cyclohepta[e][1,3]oxazin-2-one?
The IUPAC name of (4aS,9aS)-4,4a,5,6,7,8,9,9a-octahydro-3H-cyclohepta[e][1,3]oxazin-2-one (CID 131027015) is (4aS,9aS)-4,4a,5,6,7,8,9,9a-octahydro-3H-cyclohepta[e][1,3]oxazin-2-one.
What is the SMILES notation for (4aS,9aS)-4,4a,5,6,7,8,9,9a-octahydro-3H-cyclohepta[e][1,3]oxazin-2-one?
The canonical SMILES for (4aS,9aS)-4,4a,5,6,7,8,9,9a-octahydro-3H-cyclohepta[e][1,3]oxazin-2-one is O=C1NC[C@@H]2CCCCC[C@@H]2O1.
What is the InChIKey of (4aS,9aS)-4,4a,5,6,7,8,9,9a-octahydro-3H-cyclohepta[e][1,3]oxazin-2-one?
The InChIKey is QOEJBZKMQMDEDZ-YUMQZZPRSA-N. The full InChI is InChI=1S/C9H15NO2/c11-9-10-6-7-4-2-1-3-5-8(7)12-9/h7-8H,1-6H2,(H,10,11)/t7-,8-/m0/s1.
What are the key properties of (4aS,9aS)-4,4a,5,6,7,8,9,9a-octahydro-3H-cyclohepta[e][1,3]oxazin-2-one?
(4aS,9aS)-4,4a,5,6,7,8,9,9a-octahydro-3H-cyclohepta[e][1,3]oxazin-2-one has a molecular weight of 169.22 g/mol, XLogP of 1.68, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9aS)-4,4a,5,6,7,8,9,9a-octahydro-3H-cyclohepta[e][1,3]oxazin-2-one is sourced from PubChem (CID 131027015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).