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

C27H24N2O2 — CID 130327631

IUPAC(3aS,10bS)-3a-benzyl-2-phenyl-5-prop-2-enyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one
SMILESC=CCN1Cc2ccccc2[C@@H]2OC(c3ccccc3)=N[C@]2(Cc2ccccc2)C1=O
InChIInChI=1S/C27H24N2O2/c1-2-17-29-19-22-15-9-10-16-23(22)24-27(26(29)30,18-20-11-5-3-6-12-20)28-25(31-24)21-13-7-4-8-14-21/h2-16,24H,1,17-19H2/t24-,27-/m0/s1
InChIKeyAYMHERUFUSYTFO-IGKIAQTJSA-N
MW408.50 g/mol
LogP4.71
Rot. Bonds5

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

(3aS,10bS)-3a-benzyl-2-phenyl-5-prop-2-enyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one (PubChem CID 130327631) has the molecular formula C27H24N2O2 and a molecular weight of 408.50 g/mol. Its IUPAC name is (3aS,10bS)-3a-benzyl-2-phenyl-5-prop-2-enyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one.

Molecular Properties

Compound Name(3aS,10bS)-3a-benzyl-2-phenyl-5-prop-2-enyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one
PubChem CID130327631
Molecular FormulaC27H24N2O2
Molecular Weight408.50 g/mol
Exact Mass408.18
IUPAC Name(3aS,10bS)-3a-benzyl-2-phenyl-5-prop-2-enyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one
SMILESC=CCN1Cc2ccccc2[C@@H]2OC(c3ccccc3)=N[C@]2(Cc2ccccc2)C1=O
InChIInChI=1S/C27H24N2O2/c1-2-17-29-19-22-15-9-10-16-23(22)24-27(26(29)30,18-20-11-5-3-6-12-20)28-25(31-24)21-13-7-4-8-14-21/h2-16,24H,1,17-19H2/t24-,27-/m0/s1
InChIKeyAYMHERUFUSYTFO-IGKIAQTJSA-N
XLogP4.71
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aS,10bS)-3a-benzyl-2-phenyl-5-prop-2-enyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one?
The IUPAC name of (3aS,10bS)-3a-benzyl-2-phenyl-5-prop-2-enyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one (CID 130327631) is (3aS,10bS)-3a-benzyl-2-phenyl-5-prop-2-enyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one.
What is the SMILES notation for (3aS,10bS)-3a-benzyl-2-phenyl-5-prop-2-enyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one?
The canonical SMILES for (3aS,10bS)-3a-benzyl-2-phenyl-5-prop-2-enyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one is C=CCN1Cc2ccccc2[C@@H]2OC(c3ccccc3)=N[C@]2(Cc2ccccc2)C1=O.
What is the InChIKey of (3aS,10bS)-3a-benzyl-2-phenyl-5-prop-2-enyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one?
The InChIKey is AYMHERUFUSYTFO-IGKIAQTJSA-N. The full InChI is InChI=1S/C27H24N2O2/c1-2-17-29-19-22-15-9-10-16-23(22)24-27(26(29)30,18-20-11-5-3-6-12-20)28-25(31-24)21-13-7-4-8-14-21/h2-16,24H,1,17-19H2/t24-,27-/m0/s1.
What are the key properties of (3aS,10bS)-3a-benzyl-2-phenyl-5-prop-2-enyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one?
(3aS,10bS)-3a-benzyl-2-phenyl-5-prop-2-enyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one has a molecular weight of 408.50 g/mol, XLogP of 4.71, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,10bS)-3a-benzyl-2-phenyl-5-prop-2-enyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one is sourced from PubChem (CID 130327631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).