(3aS,10bS)-5-benzoyl-3a-benzyl-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one

C31H24N2O3 — CID 130327655

IUPAC(3aS,10bS)-5-benzoyl-3a-benzyl-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one
SMILESO=C(c1ccccc1)N1Cc2ccccc2[C@@H]2OC(c3ccccc3)=N[C@]2(Cc2ccccc2)C1=O
InChIInChI=1S/C31H24N2O3/c34-29(24-16-8-3-9-17-24)33-21-25-18-10-11-19-26(25)27-31(30(33)35,20-22-12-4-1-5-13-22)32-28(36-27)23-14-6-2-7-15-23/h1-19,27H,20-21H2/t27-,31-/m0/s1
InChIKeyQXUULTFQLYRGDG-DHIFEGFHSA-N
MW472.54 g/mol
LogP5.37
Rot. Bonds4

About (3aS,10bS)-5-benzoyl-3a-benzyl-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one

(3aS,10bS)-5-benzoyl-3a-benzyl-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one (PubChem CID 130327655) has the molecular formula C31H24N2O3 and a molecular weight of 472.54 g/mol. Its IUPAC name is (3aS,10bS)-5-benzoyl-3a-benzyl-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one.

Molecular Properties

Compound Name(3aS,10bS)-5-benzoyl-3a-benzyl-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one
PubChem CID130327655
Molecular FormulaC31H24N2O3
Molecular Weight472.54 g/mol
Exact Mass472.18
IUPAC Name(3aS,10bS)-5-benzoyl-3a-benzyl-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one
SMILESO=C(c1ccccc1)N1Cc2ccccc2[C@@H]2OC(c3ccccc3)=N[C@]2(Cc2ccccc2)C1=O
InChIInChI=1S/C31H24N2O3/c34-29(24-16-8-3-9-17-24)33-21-25-18-10-11-19-26(25)27-31(30(33)35,20-22-12-4-1-5-13-22)32-28(36-27)23-14-6-2-7-15-23/h1-19,27H,20-21H2/t27-,31-/m0/s1
InChIKeyQXUULTFQLYRGDG-DHIFEGFHSA-N
XLogP5.37
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.54
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,10bS)-5-benzoyl-3a-benzyl-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one?
The IUPAC name of (3aS,10bS)-5-benzoyl-3a-benzyl-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one (CID 130327655) is (3aS,10bS)-5-benzoyl-3a-benzyl-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one.
What is the SMILES notation for (3aS,10bS)-5-benzoyl-3a-benzyl-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one?
The canonical SMILES for (3aS,10bS)-5-benzoyl-3a-benzyl-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one is O=C(c1ccccc1)N1Cc2ccccc2[C@@H]2OC(c3ccccc3)=N[C@]2(Cc2ccccc2)C1=O.
What is the InChIKey of (3aS,10bS)-5-benzoyl-3a-benzyl-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one?
The InChIKey is QXUULTFQLYRGDG-DHIFEGFHSA-N. The full InChI is InChI=1S/C31H24N2O3/c34-29(24-16-8-3-9-17-24)33-21-25-18-10-11-19-26(25)27-31(30(33)35,20-22-12-4-1-5-13-22)32-28(36-27)23-14-6-2-7-15-23/h1-19,27H,20-21H2/t27-,31-/m0/s1.
What are the key properties of (3aS,10bS)-5-benzoyl-3a-benzyl-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one?
(3aS,10bS)-5-benzoyl-3a-benzyl-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one has a molecular weight of 472.54 g/mol, XLogP of 5.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,10bS)-5-benzoyl-3a-benzyl-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one is sourced from PubChem (CID 130327655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).