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

C24H20N2O2 — CID 130327770

IUPAC(3aS,10bS)-3a-benzyl-2-phenyl-6,10b-dihydro-5H-[1,3]oxazolo[4,5-d][2]benzazepin-4-one
SMILESO=C1NCc2ccccc2[C@@H]2OC(c3ccccc3)=N[C@]12Cc1ccccc1
InChIInChI=1S/C24H20N2O2/c27-23-24(15-17-9-3-1-4-10-17)21(20-14-8-7-13-19(20)16-25-23)28-22(26-24)18-11-5-2-6-12-18/h1-14,21H,15-16H2,(H,25,27)/t21-,24-/m0/s1
InChIKeyYXBAKLIZFKRYCL-URXFXBBRSA-N
MW368.44 g/mol
LogP3.82
Rot. Bonds3

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

(3aS,10bS)-3a-benzyl-2-phenyl-6,10b-dihydro-5H-[1,3]oxazolo[4,5-d][2]benzazepin-4-one (PubChem CID 130327770) has the molecular formula C24H20N2O2 and a molecular weight of 368.44 g/mol. Its IUPAC name is (3aS,10bS)-3a-benzyl-2-phenyl-6,10b-dihydro-5H-[1,3]oxazolo[4,5-d][2]benzazepin-4-one.

Molecular Properties

Compound Name(3aS,10bS)-3a-benzyl-2-phenyl-6,10b-dihydro-5H-[1,3]oxazolo[4,5-d][2]benzazepin-4-one
PubChem CID130327770
Molecular FormulaC24H20N2O2
Molecular Weight368.44 g/mol
Exact Mass368.15
IUPAC Name(3aS,10bS)-3a-benzyl-2-phenyl-6,10b-dihydro-5H-[1,3]oxazolo[4,5-d][2]benzazepin-4-one
SMILESO=C1NCc2ccccc2[C@@H]2OC(c3ccccc3)=N[C@]12Cc1ccccc1
InChIInChI=1S/C24H20N2O2/c27-23-24(15-17-9-3-1-4-10-17)21(20-14-8-7-13-19(20)16-25-23)28-22(26-24)18-11-5-2-6-12-18/h1-14,21H,15-16H2,(H,25,27)/t21-,24-/m0/s1
InChIKeyYXBAKLIZFKRYCL-URXFXBBRSA-N
XLogP3.82
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aS,10bS)-3a-benzyl-2-phenyl-6,10b-dihydro-5H-[1,3]oxazolo[4,5-d][2]benzazepin-4-one?
The IUPAC name of (3aS,10bS)-3a-benzyl-2-phenyl-6,10b-dihydro-5H-[1,3]oxazolo[4,5-d][2]benzazepin-4-one (CID 130327770) is (3aS,10bS)-3a-benzyl-2-phenyl-6,10b-dihydro-5H-[1,3]oxazolo[4,5-d][2]benzazepin-4-one.
What is the SMILES notation for (3aS,10bS)-3a-benzyl-2-phenyl-6,10b-dihydro-5H-[1,3]oxazolo[4,5-d][2]benzazepin-4-one?
The canonical SMILES for (3aS,10bS)-3a-benzyl-2-phenyl-6,10b-dihydro-5H-[1,3]oxazolo[4,5-d][2]benzazepin-4-one is O=C1NCc2ccccc2[C@@H]2OC(c3ccccc3)=N[C@]12Cc1ccccc1.
What is the InChIKey of (3aS,10bS)-3a-benzyl-2-phenyl-6,10b-dihydro-5H-[1,3]oxazolo[4,5-d][2]benzazepin-4-one?
The InChIKey is YXBAKLIZFKRYCL-URXFXBBRSA-N. The full InChI is InChI=1S/C24H20N2O2/c27-23-24(15-17-9-3-1-4-10-17)21(20-14-8-7-13-19(20)16-25-23)28-22(26-24)18-11-5-2-6-12-18/h1-14,21H,15-16H2,(H,25,27)/t21-,24-/m0/s1.
What are the key properties of (3aS,10bS)-3a-benzyl-2-phenyl-6,10b-dihydro-5H-[1,3]oxazolo[4,5-d][2]benzazepin-4-one?
(3aS,10bS)-3a-benzyl-2-phenyl-6,10b-dihydro-5H-[1,3]oxazolo[4,5-d][2]benzazepin-4-one has a molecular weight of 368.44 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,10bS)-3a-benzyl-2-phenyl-6,10b-dihydro-5H-[1,3]oxazolo[4,5-d][2]benzazepin-4-one is sourced from PubChem (CID 130327770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).