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

C13H24N2O2 — CID 129492986

IUPAC(5aS,9aR)-1-(3-methylbutyl)-5a,6,7,8,9,9a-hexahydro-5H-pyrido[4,3-e][1,4]oxazepin-2-one
SMILESCC(C)CCN1C(=O)COC[C@H]2CNCC[C@H]21
InChIInChI=1S/C13H24N2O2/c1-10(2)4-6-15-12-3-5-14-7-11(12)8-17-9-13(15)16/h10-12,14H,3-9H2,1-2H3/t11-,12-/m1/s1
InChIKeyBQKCEHDIUBBVBS-VXGBXAGGSA-N
MW240.35 g/mol
LogP0.87
Rot. Bonds3

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

(5aS,9aR)-1-(3-methylbutyl)-5a,6,7,8,9,9a-hexahydro-5H-pyrido[4,3-e][1,4]oxazepin-2-one (PubChem CID 129492986) has the molecular formula C13H24N2O2 and a molecular weight of 240.35 g/mol. Its IUPAC name is (5aS,9aR)-1-(3-methylbutyl)-5a,6,7,8,9,9a-hexahydro-5H-pyrido[4,3-e][1,4]oxazepin-2-one.

Molecular Properties

Compound Name(5aS,9aR)-1-(3-methylbutyl)-5a,6,7,8,9,9a-hexahydro-5H-pyrido[4,3-e][1,4]oxazepin-2-one
PubChem CID129492986
Molecular FormulaC13H24N2O2
Molecular Weight240.35 g/mol
Exact Mass240.18
IUPAC Name(5aS,9aR)-1-(3-methylbutyl)-5a,6,7,8,9,9a-hexahydro-5H-pyrido[4,3-e][1,4]oxazepin-2-one
SMILESCC(C)CCN1C(=O)COC[C@H]2CNCC[C@H]21
InChIInChI=1S/C13H24N2O2/c1-10(2)4-6-15-12-3-5-14-7-11(12)8-17-9-13(15)16/h10-12,14H,3-9H2,1-2H3/t11-,12-/m1/s1
InChIKeyBQKCEHDIUBBVBS-VXGBXAGGSA-N
XLogP0.87
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5aS,9aR)-1-(3-methylbutyl)-5a,6,7,8,9,9a-hexahydro-5H-pyrido[4,3-e][1,4]oxazepin-2-one?
The IUPAC name of (5aS,9aR)-1-(3-methylbutyl)-5a,6,7,8,9,9a-hexahydro-5H-pyrido[4,3-e][1,4]oxazepin-2-one (CID 129492986) is (5aS,9aR)-1-(3-methylbutyl)-5a,6,7,8,9,9a-hexahydro-5H-pyrido[4,3-e][1,4]oxazepin-2-one.
What is the SMILES notation for (5aS,9aR)-1-(3-methylbutyl)-5a,6,7,8,9,9a-hexahydro-5H-pyrido[4,3-e][1,4]oxazepin-2-one?
The canonical SMILES for (5aS,9aR)-1-(3-methylbutyl)-5a,6,7,8,9,9a-hexahydro-5H-pyrido[4,3-e][1,4]oxazepin-2-one is CC(C)CCN1C(=O)COC[C@H]2CNCC[C@H]21.
What is the InChIKey of (5aS,9aR)-1-(3-methylbutyl)-5a,6,7,8,9,9a-hexahydro-5H-pyrido[4,3-e][1,4]oxazepin-2-one?
The InChIKey is BQKCEHDIUBBVBS-VXGBXAGGSA-N. The full InChI is InChI=1S/C13H24N2O2/c1-10(2)4-6-15-12-3-5-14-7-11(12)8-17-9-13(15)16/h10-12,14H,3-9H2,1-2H3/t11-,12-/m1/s1.
What are the key properties of (5aS,9aR)-1-(3-methylbutyl)-5a,6,7,8,9,9a-hexahydro-5H-pyrido[4,3-e][1,4]oxazepin-2-one?
(5aS,9aR)-1-(3-methylbutyl)-5a,6,7,8,9,9a-hexahydro-5H-pyrido[4,3-e][1,4]oxazepin-2-one has a molecular weight of 240.35 g/mol, XLogP of 0.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,9aR)-1-(3-methylbutyl)-5a,6,7,8,9,9a-hexahydro-5H-pyrido[4,3-e][1,4]oxazepin-2-one is sourced from PubChem (CID 129492986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).