[(5aS,9aS)-1-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[3,4-e][1,4]oxazepin-8-yl]-(5-methylthiophen-2-yl)methanone

C15H22N2O2S — CID 110196083

IUPAC[(5aS,9aS)-1-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[3,4-e][1,4]oxazepin-8-yl]-(5-methylthiophen-2-yl)methanone
SMILESCc1ccc(C(=O)N2CC[C@@H]3COCCN(C)[C@@H]3C2)s1
InChIInChI=1S/C15H22N2O2S/c1-11-3-4-14(20-11)15(18)17-6-5-12-10-19-8-7-16(2)13(12)9-17/h3-4,12-13H,5-10H2,1-2H3/t12-,13-/m1/s1
InChIKeyWSOMPLPKVUPHEQ-CHWSQXEVSA-N
MW294.42 g/mol
LogP1.85
Rot. Bonds1

About [(5aS,9aS)-1-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[3,4-e][1,4]oxazepin-8-yl]-(5-methylthiophen-2-yl)methanone

[(5aS,9aS)-1-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[3,4-e][1,4]oxazepin-8-yl]-(5-methylthiophen-2-yl)methanone (PubChem CID 110196083) has the molecular formula C15H22N2O2S and a molecular weight of 294.42 g/mol. Its IUPAC name is [(5aS,9aS)-1-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[3,4-e][1,4]oxazepin-8-yl]-(5-methylthiophen-2-yl)methanone.

Molecular Properties

Compound Name[(5aS,9aS)-1-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[3,4-e][1,4]oxazepin-8-yl]-(5-methylthiophen-2-yl)methanone
PubChem CID110196083
Molecular FormulaC15H22N2O2S
Molecular Weight294.42 g/mol
Exact Mass294.14
IUPAC Name[(5aS,9aS)-1-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[3,4-e][1,4]oxazepin-8-yl]-(5-methylthiophen-2-yl)methanone
SMILESCc1ccc(C(=O)N2CC[C@@H]3COCCN(C)[C@@H]3C2)s1
InChIInChI=1S/C15H22N2O2S/c1-11-3-4-14(20-11)15(18)17-6-5-12-10-19-8-7-16(2)13(12)9-17/h3-4,12-13H,5-10H2,1-2H3/t12-,13-/m1/s1
InChIKeyWSOMPLPKVUPHEQ-CHWSQXEVSA-N
XLogP1.85
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(5aS,9aS)-1-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[3,4-e][1,4]oxazepin-8-yl]-(5-methylthiophen-2-yl)methanone?
The IUPAC name of [(5aS,9aS)-1-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[3,4-e][1,4]oxazepin-8-yl]-(5-methylthiophen-2-yl)methanone (CID 110196083) is [(5aS,9aS)-1-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[3,4-e][1,4]oxazepin-8-yl]-(5-methylthiophen-2-yl)methanone.
What is the SMILES notation for [(5aS,9aS)-1-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[3,4-e][1,4]oxazepin-8-yl]-(5-methylthiophen-2-yl)methanone?
The canonical SMILES for [(5aS,9aS)-1-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[3,4-e][1,4]oxazepin-8-yl]-(5-methylthiophen-2-yl)methanone is Cc1ccc(C(=O)N2CC[C@@H]3COCCN(C)[C@@H]3C2)s1.
What is the InChIKey of [(5aS,9aS)-1-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[3,4-e][1,4]oxazepin-8-yl]-(5-methylthiophen-2-yl)methanone?
The InChIKey is WSOMPLPKVUPHEQ-CHWSQXEVSA-N. The full InChI is InChI=1S/C15H22N2O2S/c1-11-3-4-14(20-11)15(18)17-6-5-12-10-19-8-7-16(2)13(12)9-17/h3-4,12-13H,5-10H2,1-2H3/t12-,13-/m1/s1.
What are the key properties of [(5aS,9aS)-1-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[3,4-e][1,4]oxazepin-8-yl]-(5-methylthiophen-2-yl)methanone?
[(5aS,9aS)-1-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[3,4-e][1,4]oxazepin-8-yl]-(5-methylthiophen-2-yl)methanone has a molecular weight of 294.42 g/mol, XLogP of 1.85, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5aS,9aS)-1-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[3,4-e][1,4]oxazepin-8-yl]-(5-methylthiophen-2-yl)methanone is sourced from PubChem (CID 110196083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).