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

C26H24N2O3 — CID 130335376

IUPAC(3aS,10bS)-3a-benzyl-5-(2-hydroxyethyl)-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one
SMILESO=C1N(CCO)Cc2ccccc2[C@@H]2OC(c3ccccc3)=N[C@]12Cc1ccccc1
InChIInChI=1S/C26H24N2O3/c29-16-15-28-18-21-13-7-8-14-22(21)23-26(25(28)30,17-19-9-3-1-4-10-19)27-24(31-23)20-11-5-2-6-12-20/h1-14,23,29H,15-18H2/t23-,26-/m0/s1
InChIKeyLEKWYNAILQLVDO-OZXSUGGESA-N
MW412.49 g/mol
LogP3.52
Rot. Bonds5

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

(3aS,10bS)-3a-benzyl-5-(2-hydroxyethyl)-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one (PubChem CID 130335376) has the molecular formula C26H24N2O3 and a molecular weight of 412.49 g/mol. Its IUPAC name is (3aS,10bS)-3a-benzyl-5-(2-hydroxyethyl)-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one.

Molecular Properties

Compound Name(3aS,10bS)-3a-benzyl-5-(2-hydroxyethyl)-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one
PubChem CID130335376
Molecular FormulaC26H24N2O3
Molecular Weight412.49 g/mol
Exact Mass412.18
IUPAC Name(3aS,10bS)-3a-benzyl-5-(2-hydroxyethyl)-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one
SMILESO=C1N(CCO)Cc2ccccc2[C@@H]2OC(c3ccccc3)=N[C@]12Cc1ccccc1
InChIInChI=1S/C26H24N2O3/c29-16-15-28-18-21-13-7-8-14-22(21)23-26(25(28)30,17-19-9-3-1-4-10-19)27-24(31-23)20-11-5-2-6-12-20/h1-14,23,29H,15-18H2/t23-,26-/m0/s1
InChIKeyLEKWYNAILQLVDO-OZXSUGGESA-N
XLogP3.52
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aS,10bS)-3a-benzyl-5-(2-hydroxyethyl)-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one?
The IUPAC name of (3aS,10bS)-3a-benzyl-5-(2-hydroxyethyl)-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one (CID 130335376) is (3aS,10bS)-3a-benzyl-5-(2-hydroxyethyl)-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one.
What is the SMILES notation for (3aS,10bS)-3a-benzyl-5-(2-hydroxyethyl)-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one?
The canonical SMILES for (3aS,10bS)-3a-benzyl-5-(2-hydroxyethyl)-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one is O=C1N(CCO)Cc2ccccc2[C@@H]2OC(c3ccccc3)=N[C@]12Cc1ccccc1.
What is the InChIKey of (3aS,10bS)-3a-benzyl-5-(2-hydroxyethyl)-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one?
The InChIKey is LEKWYNAILQLVDO-OZXSUGGESA-N. The full InChI is InChI=1S/C26H24N2O3/c29-16-15-28-18-21-13-7-8-14-22(21)23-26(25(28)30,17-19-9-3-1-4-10-19)27-24(31-23)20-11-5-2-6-12-20/h1-14,23,29H,15-18H2/t23-,26-/m0/s1.
What are the key properties of (3aS,10bS)-3a-benzyl-5-(2-hydroxyethyl)-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one?
(3aS,10bS)-3a-benzyl-5-(2-hydroxyethyl)-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one has a molecular weight of 412.49 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,10bS)-3a-benzyl-5-(2-hydroxyethyl)-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one is sourced from PubChem (CID 130335376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).