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

C28H26N2O4 — CID 130334802

IUPACethyl 2-[(3aS,10bS)-3a-benzyl-4-oxo-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-5-yl]acetate
SMILESCCOC(=O)CN1Cc2ccccc2[C@@H]2OC(c3ccccc3)=N[C@]2(Cc2ccccc2)C1=O
InChIInChI=1S/C28H26N2O4/c1-2-33-24(31)19-30-18-22-15-9-10-16-23(22)25-28(27(30)32,17-20-11-5-3-6-12-20)29-26(34-25)21-13-7-4-8-14-21/h3-16,25H,2,17-19H2,1H3/t25-,28-/m0/s1
InChIKeyPKJUQWSLBMUTAC-LSYYVWMOSA-N
MW454.53 g/mol
LogP4.09
Rot. Bonds6

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

ethyl 2-[(3aS,10bS)-3a-benzyl-4-oxo-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-5-yl]acetate (PubChem CID 130334802) has the molecular formula C28H26N2O4 and a molecular weight of 454.53 g/mol. Its IUPAC name is ethyl 2-[(3aS,10bS)-3a-benzyl-4-oxo-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-5-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3aS,10bS)-3a-benzyl-4-oxo-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-5-yl]acetate
PubChem CID130334802
Molecular FormulaC28H26N2O4
Molecular Weight454.53 g/mol
Exact Mass454.19
IUPAC Nameethyl 2-[(3aS,10bS)-3a-benzyl-4-oxo-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-5-yl]acetate
SMILESCCOC(=O)CN1Cc2ccccc2[C@@H]2OC(c3ccccc3)=N[C@]2(Cc2ccccc2)C1=O
InChIInChI=1S/C28H26N2O4/c1-2-33-24(31)19-30-18-22-15-9-10-16-23(22)25-28(27(30)32,17-20-11-5-3-6-12-20)29-26(34-25)21-13-7-4-8-14-21/h3-16,25H,2,17-19H2,1H3/t25-,28-/m0/s1
InChIKeyPKJUQWSLBMUTAC-LSYYVWMOSA-N
XLogP4.09
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3aS,10bS)-3a-benzyl-4-oxo-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-5-yl]acetate?
The IUPAC name of ethyl 2-[(3aS,10bS)-3a-benzyl-4-oxo-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-5-yl]acetate (CID 130334802) is ethyl 2-[(3aS,10bS)-3a-benzyl-4-oxo-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-5-yl]acetate.
What is the SMILES notation for ethyl 2-[(3aS,10bS)-3a-benzyl-4-oxo-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-5-yl]acetate?
The canonical SMILES for ethyl 2-[(3aS,10bS)-3a-benzyl-4-oxo-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-5-yl]acetate is CCOC(=O)CN1Cc2ccccc2[C@@H]2OC(c3ccccc3)=N[C@]2(Cc2ccccc2)C1=O.
What is the InChIKey of ethyl 2-[(3aS,10bS)-3a-benzyl-4-oxo-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-5-yl]acetate?
The InChIKey is PKJUQWSLBMUTAC-LSYYVWMOSA-N. The full InChI is InChI=1S/C28H26N2O4/c1-2-33-24(31)19-30-18-22-15-9-10-16-23(22)25-28(27(30)32,17-20-11-5-3-6-12-20)29-26(34-25)21-13-7-4-8-14-21/h3-16,25H,2,17-19H2,1H3/t25-,28-/m0/s1.
What are the key properties of ethyl 2-[(3aS,10bS)-3a-benzyl-4-oxo-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-5-yl]acetate?
ethyl 2-[(3aS,10bS)-3a-benzyl-4-oxo-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-5-yl]acetate has a molecular weight of 454.53 g/mol, XLogP of 4.09, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3aS,10bS)-3a-benzyl-4-oxo-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-5-yl]acetate is sourced from PubChem (CID 130334802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).