(5aR,9aR)-1-ethyl-5a,6,7,8,9,9a-hexahydro-5H-pyrido[4,3-e][1,4]oxazepin-2-one

C10H18N2O2 — CID 129322016

IUPAC(5aR,9aR)-1-ethyl-5a,6,7,8,9,9a-hexahydro-5H-pyrido[4,3-e][1,4]oxazepin-2-one
SMILESCCN1C(=O)COC[C@@H]2CNCC[C@H]21
InChIInChI=1S/C10H18N2O2/c1-2-12-9-3-4-11-5-8(9)6-14-7-10(12)13/h8-9,11H,2-7H2,1H3/t8-,9+/m0/s1
InChIKeyUFLUNOJWQGTSQE-DTWKUNHWSA-N
MW198.27 g/mol
LogP-0.16
Rot. Bonds1

About (5aR,9aR)-1-ethyl-5a,6,7,8,9,9a-hexahydro-5H-pyrido[4,3-e][1,4]oxazepin-2-one

(5aR,9aR)-1-ethyl-5a,6,7,8,9,9a-hexahydro-5H-pyrido[4,3-e][1,4]oxazepin-2-one (PubChem CID 129322016) has the molecular formula C10H18N2O2 and a molecular weight of 198.27 g/mol. Its IUPAC name is (5aR,9aR)-1-ethyl-5a,6,7,8,9,9a-hexahydro-5H-pyrido[4,3-e][1,4]oxazepin-2-one.

Molecular Properties

Compound Name(5aR,9aR)-1-ethyl-5a,6,7,8,9,9a-hexahydro-5H-pyrido[4,3-e][1,4]oxazepin-2-one
PubChem CID129322016
Molecular FormulaC10H18N2O2
Molecular Weight198.27 g/mol
Exact Mass198.14
IUPAC Name(5aR,9aR)-1-ethyl-5a,6,7,8,9,9a-hexahydro-5H-pyrido[4,3-e][1,4]oxazepin-2-one
SMILESCCN1C(=O)COC[C@@H]2CNCC[C@H]21
InChIInChI=1S/C10H18N2O2/c1-2-12-9-3-4-11-5-8(9)6-14-7-10(12)13/h8-9,11H,2-7H2,1H3/t8-,9+/m0/s1
InChIKeyUFLUNOJWQGTSQE-DTWKUNHWSA-N
XLogP-0.16
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 5-0.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5aR,9aR)-1-ethyl-5a,6,7,8,9,9a-hexahydro-5H-pyrido[4,3-e][1,4]oxazepin-2-one?
The IUPAC name of (5aR,9aR)-1-ethyl-5a,6,7,8,9,9a-hexahydro-5H-pyrido[4,3-e][1,4]oxazepin-2-one (CID 129322016) is (5aR,9aR)-1-ethyl-5a,6,7,8,9,9a-hexahydro-5H-pyrido[4,3-e][1,4]oxazepin-2-one.
What is the SMILES notation for (5aR,9aR)-1-ethyl-5a,6,7,8,9,9a-hexahydro-5H-pyrido[4,3-e][1,4]oxazepin-2-one?
The canonical SMILES for (5aR,9aR)-1-ethyl-5a,6,7,8,9,9a-hexahydro-5H-pyrido[4,3-e][1,4]oxazepin-2-one is CCN1C(=O)COC[C@@H]2CNCC[C@H]21.
What is the InChIKey of (5aR,9aR)-1-ethyl-5a,6,7,8,9,9a-hexahydro-5H-pyrido[4,3-e][1,4]oxazepin-2-one?
The InChIKey is UFLUNOJWQGTSQE-DTWKUNHWSA-N. The full InChI is InChI=1S/C10H18N2O2/c1-2-12-9-3-4-11-5-8(9)6-14-7-10(12)13/h8-9,11H,2-7H2,1H3/t8-,9+/m0/s1.
What are the key properties of (5aR,9aR)-1-ethyl-5a,6,7,8,9,9a-hexahydro-5H-pyrido[4,3-e][1,4]oxazepin-2-one?
(5aR,9aR)-1-ethyl-5a,6,7,8,9,9a-hexahydro-5H-pyrido[4,3-e][1,4]oxazepin-2-one has a molecular weight of 198.27 g/mol, XLogP of -0.16, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,9aR)-1-ethyl-5a,6,7,8,9,9a-hexahydro-5H-pyrido[4,3-e][1,4]oxazepin-2-one is sourced from PubChem (CID 129322016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).