(5aR,9aS)-4-benzoyl-5a,6,7,8,9,9a-hexahydro-5H-benzo[f][1,4]oxazepin-3-one

C16H19NO3 — CID 10333493

IUPAC(5aR,9aS)-4-benzoyl-5a,6,7,8,9,9a-hexahydro-5H-benzo[f][1,4]oxazepin-3-one
SMILESO=C1CO[C@H]2CCCC[C@@H]2CN1C(=O)c1ccccc1
InChIInChI=1S/C16H19NO3/c18-15-11-20-14-9-5-4-8-13(14)10-17(15)16(19)12-6-2-1-3-7-12/h1-3,6-7,13-14H,4-5,8-11H2/t13-,14+/m1/s1
InChIKeyKJDYGFQXXMIDLC-KGLIPLIRSA-N
MW273.33 g/mol
LogP2.24
Rot. Bonds1

About (5aR,9aS)-4-benzoyl-5a,6,7,8,9,9a-hexahydro-5H-benzo[f][1,4]oxazepin-3-one

(5aR,9aS)-4-benzoyl-5a,6,7,8,9,9a-hexahydro-5H-benzo[f][1,4]oxazepin-3-one (PubChem CID 10333493) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is (5aR,9aS)-4-benzoyl-5a,6,7,8,9,9a-hexahydro-5H-benzo[f][1,4]oxazepin-3-one.

Molecular Properties

Compound Name(5aR,9aS)-4-benzoyl-5a,6,7,8,9,9a-hexahydro-5H-benzo[f][1,4]oxazepin-3-one
PubChem CID10333493
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name(5aR,9aS)-4-benzoyl-5a,6,7,8,9,9a-hexahydro-5H-benzo[f][1,4]oxazepin-3-one
SMILESO=C1CO[C@H]2CCCC[C@@H]2CN1C(=O)c1ccccc1
InChIInChI=1S/C16H19NO3/c18-15-11-20-14-9-5-4-8-13(14)10-17(15)16(19)12-6-2-1-3-7-12/h1-3,6-7,13-14H,4-5,8-11H2/t13-,14+/m1/s1
InChIKeyKJDYGFQXXMIDLC-KGLIPLIRSA-N
XLogP2.24
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5aR,9aS)-4-benzoyl-5a,6,7,8,9,9a-hexahydro-5H-benzo[f][1,4]oxazepin-3-one?
The IUPAC name of (5aR,9aS)-4-benzoyl-5a,6,7,8,9,9a-hexahydro-5H-benzo[f][1,4]oxazepin-3-one (CID 10333493) is (5aR,9aS)-4-benzoyl-5a,6,7,8,9,9a-hexahydro-5H-benzo[f][1,4]oxazepin-3-one.
What is the SMILES notation for (5aR,9aS)-4-benzoyl-5a,6,7,8,9,9a-hexahydro-5H-benzo[f][1,4]oxazepin-3-one?
The canonical SMILES for (5aR,9aS)-4-benzoyl-5a,6,7,8,9,9a-hexahydro-5H-benzo[f][1,4]oxazepin-3-one is O=C1CO[C@H]2CCCC[C@@H]2CN1C(=O)c1ccccc1.
What is the InChIKey of (5aR,9aS)-4-benzoyl-5a,6,7,8,9,9a-hexahydro-5H-benzo[f][1,4]oxazepin-3-one?
The InChIKey is KJDYGFQXXMIDLC-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H19NO3/c18-15-11-20-14-9-5-4-8-13(14)10-17(15)16(19)12-6-2-1-3-7-12/h1-3,6-7,13-14H,4-5,8-11H2/t13-,14+/m1/s1.
What are the key properties of (5aR,9aS)-4-benzoyl-5a,6,7,8,9,9a-hexahydro-5H-benzo[f][1,4]oxazepin-3-one?
(5aR,9aS)-4-benzoyl-5a,6,7,8,9,9a-hexahydro-5H-benzo[f][1,4]oxazepin-3-one has a molecular weight of 273.33 g/mol, XLogP of 2.24, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,9aS)-4-benzoyl-5a,6,7,8,9,9a-hexahydro-5H-benzo[f][1,4]oxazepin-3-one is sourced from PubChem (CID 10333493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).