(5aR,9aR)-8-(thiophene-2-carbonyl)-2,3,4,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one

C13H16N2O3S — CID 97419286

IUPAC(5aR,9aR)-8-(thiophene-2-carbonyl)-2,3,4,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one
SMILESO=C1NCCO[C@H]2CN(C(=O)c3cccs3)CC[C@@H]12
InChIInChI=1S/C13H16N2O3S/c16-12-9-3-5-15(8-10(9)18-6-4-14-12)13(17)11-2-1-7-19-11/h1-2,7,9-10H,3-6,8H2,(H,14,16)/t9-,10+/m1/s1
InChIKeyYRQRWIOWLIKYRY-ZJUUUORDSA-N
MW280.35 g/mol
LogP0.73
Rot. Bonds1

About (5aR,9aR)-8-(thiophene-2-carbonyl)-2,3,4,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one

(5aR,9aR)-8-(thiophene-2-carbonyl)-2,3,4,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one (PubChem CID 97419286) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is (5aR,9aR)-8-(thiophene-2-carbonyl)-2,3,4,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one.

Molecular Properties

Compound Name(5aR,9aR)-8-(thiophene-2-carbonyl)-2,3,4,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one
PubChem CID97419286
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Name(5aR,9aR)-8-(thiophene-2-carbonyl)-2,3,4,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one
SMILESO=C1NCCO[C@H]2CN(C(=O)c3cccs3)CC[C@@H]12
InChIInChI=1S/C13H16N2O3S/c16-12-9-3-5-15(8-10(9)18-6-4-14-12)13(17)11-2-1-7-19-11/h1-2,7,9-10H,3-6,8H2,(H,14,16)/t9-,10+/m1/s1
InChIKeyYRQRWIOWLIKYRY-ZJUUUORDSA-N
XLogP0.73
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (5aR,9aR)-8-(thiophene-2-carbonyl)-2,3,4,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5aR,9aR)-8-(thiophene-2-carbonyl)-2,3,4,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one?
The IUPAC name of (5aR,9aR)-8-(thiophene-2-carbonyl)-2,3,4,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one (CID 97419286) is (5aR,9aR)-8-(thiophene-2-carbonyl)-2,3,4,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one.
What is the SMILES notation for (5aR,9aR)-8-(thiophene-2-carbonyl)-2,3,4,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one?
The canonical SMILES for (5aR,9aR)-8-(thiophene-2-carbonyl)-2,3,4,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one is O=C1NCCO[C@H]2CN(C(=O)c3cccs3)CC[C@@H]12.
What is the InChIKey of (5aR,9aR)-8-(thiophene-2-carbonyl)-2,3,4,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one?
The InChIKey is YRQRWIOWLIKYRY-ZJUUUORDSA-N. The full InChI is InChI=1S/C13H16N2O3S/c16-12-9-3-5-15(8-10(9)18-6-4-14-12)13(17)11-2-1-7-19-11/h1-2,7,9-10H,3-6,8H2,(H,14,16)/t9-,10+/m1/s1.
What are the key properties of (5aR,9aR)-8-(thiophene-2-carbonyl)-2,3,4,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one?
(5aR,9aR)-8-(thiophene-2-carbonyl)-2,3,4,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one has a molecular weight of 280.35 g/mol, XLogP of 0.73, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,9aR)-8-(thiophene-2-carbonyl)-2,3,4,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one is sourced from PubChem (CID 97419286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).