2-[(3aS,10bS)-3a-benzyl-4-oxo-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-5-yl]acetic acid

C26H22N2O4 — CID 130327801

IUPAC2-[(3aS,10bS)-3a-benzyl-4-oxo-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-5-yl]acetic acid
SMILESO=C(O)CN1Cc2ccccc2[C@@H]2OC(c3ccccc3)=N[C@]2(Cc2ccccc2)C1=O
InChIInChI=1S/C26H22N2O4/c29-22(30)17-28-16-20-13-7-8-14-21(20)23-26(25(28)31,15-18-9-3-1-4-10-18)27-24(32-23)19-11-5-2-6-12-19/h1-14,23H,15-17H2,(H,29,30)/t23-,26-/m0/s1
InChIKeyYIERIBZRYHXYTR-OZXSUGGESA-N
MW426.47 g/mol
LogP3.61
Rot. Bonds5

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

2-[(3aS,10bS)-3a-benzyl-4-oxo-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-5-yl]acetic acid (PubChem CID 130327801) has the molecular formula C26H22N2O4 and a molecular weight of 426.47 g/mol. Its IUPAC name is 2-[(3aS,10bS)-3a-benzyl-4-oxo-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[(3aS,10bS)-3a-benzyl-4-oxo-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-5-yl]acetic acid
PubChem CID130327801
Molecular FormulaC26H22N2O4
Molecular Weight426.47 g/mol
Exact Mass426.16
IUPAC Name2-[(3aS,10bS)-3a-benzyl-4-oxo-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-5-yl]acetic acid
SMILESO=C(O)CN1Cc2ccccc2[C@@H]2OC(c3ccccc3)=N[C@]2(Cc2ccccc2)C1=O
InChIInChI=1S/C26H22N2O4/c29-22(30)17-28-16-20-13-7-8-14-21(20)23-26(25(28)31,15-18-9-3-1-4-10-18)27-24(32-23)19-11-5-2-6-12-19/h1-14,23H,15-17H2,(H,29,30)/t23-,26-/m0/s1
InChIKeyYIERIBZRYHXYTR-OZXSUGGESA-N
XLogP3.61
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,10bS)-3a-benzyl-4-oxo-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-5-yl]acetic acid?
The IUPAC name of 2-[(3aS,10bS)-3a-benzyl-4-oxo-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-5-yl]acetic acid (CID 130327801) is 2-[(3aS,10bS)-3a-benzyl-4-oxo-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-5-yl]acetic acid.
What is the SMILES notation for 2-[(3aS,10bS)-3a-benzyl-4-oxo-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-5-yl]acetic acid?
The canonical SMILES for 2-[(3aS,10bS)-3a-benzyl-4-oxo-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-5-yl]acetic acid is O=C(O)CN1Cc2ccccc2[C@@H]2OC(c3ccccc3)=N[C@]2(Cc2ccccc2)C1=O.
What is the InChIKey of 2-[(3aS,10bS)-3a-benzyl-4-oxo-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-5-yl]acetic acid?
The InChIKey is YIERIBZRYHXYTR-OZXSUGGESA-N. The full InChI is InChI=1S/C26H22N2O4/c29-22(30)17-28-16-20-13-7-8-14-21(20)23-26(25(28)31,15-18-9-3-1-4-10-18)27-24(32-23)19-11-5-2-6-12-19/h1-14,23H,15-17H2,(H,29,30)/t23-,26-/m0/s1.
What are the key properties of 2-[(3aS,10bS)-3a-benzyl-4-oxo-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-5-yl]acetic acid?
2-[(3aS,10bS)-3a-benzyl-4-oxo-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-5-yl]acetic acid has a molecular weight of 426.47 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,10bS)-3a-benzyl-4-oxo-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-5-yl]acetic acid is sourced from PubChem (CID 130327801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).