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

C26H22N2O3 — CID 130327702

IUPAC(3aS,10bS)-5-acetyl-3a-benzyl-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one
SMILESCC(=O)N1Cc2ccccc2[C@@H]2OC(c3ccccc3)=N[C@]2(Cc2ccccc2)C1=O
InChIInChI=1S/C26H22N2O3/c1-18(29)28-17-21-14-8-9-15-22(21)23-26(25(28)30,16-19-10-4-2-5-11-19)27-24(31-23)20-12-6-3-7-13-20/h2-15,23H,16-17H2,1H3/t23-,26-/m0/s1
InChIKeyVMMFRCOPGNDWTP-OZXSUGGESA-N
MW410.47 g/mol
LogP4.07
Rot. Bonds3

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

(3aS,10bS)-5-acetyl-3a-benzyl-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one (PubChem CID 130327702) has the molecular formula C26H22N2O3 and a molecular weight of 410.47 g/mol. Its IUPAC name is (3aS,10bS)-5-acetyl-3a-benzyl-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one.

Molecular Properties

Compound Name(3aS,10bS)-5-acetyl-3a-benzyl-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one
PubChem CID130327702
Molecular FormulaC26H22N2O3
Molecular Weight410.47 g/mol
Exact Mass410.16
IUPAC Name(3aS,10bS)-5-acetyl-3a-benzyl-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one
SMILESCC(=O)N1Cc2ccccc2[C@@H]2OC(c3ccccc3)=N[C@]2(Cc2ccccc2)C1=O
InChIInChI=1S/C26H22N2O3/c1-18(29)28-17-21-14-8-9-15-22(21)23-26(25(28)30,16-19-10-4-2-5-11-19)27-24(31-23)20-12-6-3-7-13-20/h2-15,23H,16-17H2,1H3/t23-,26-/m0/s1
InChIKeyVMMFRCOPGNDWTP-OZXSUGGESA-N
XLogP4.07
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aS,10bS)-5-acetyl-3a-benzyl-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one?
The IUPAC name of (3aS,10bS)-5-acetyl-3a-benzyl-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one (CID 130327702) is (3aS,10bS)-5-acetyl-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-acetyl-3a-benzyl-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one?
The canonical SMILES for (3aS,10bS)-5-acetyl-3a-benzyl-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one is CC(=O)N1Cc2ccccc2[C@@H]2OC(c3ccccc3)=N[C@]2(Cc2ccccc2)C1=O.
What is the InChIKey of (3aS,10bS)-5-acetyl-3a-benzyl-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one?
The InChIKey is VMMFRCOPGNDWTP-OZXSUGGESA-N. The full InChI is InChI=1S/C26H22N2O3/c1-18(29)28-17-21-14-8-9-15-22(21)23-26(25(28)30,16-19-10-4-2-5-11-19)27-24(31-23)20-12-6-3-7-13-20/h2-15,23H,16-17H2,1H3/t23-,26-/m0/s1.
What are the key properties of (3aS,10bS)-5-acetyl-3a-benzyl-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one?
(3aS,10bS)-5-acetyl-3a-benzyl-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one has a molecular weight of 410.47 g/mol, XLogP of 4.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,10bS)-5-acetyl-3a-benzyl-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one is sourced from PubChem (CID 130327702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).