2-phenyl-5-prop-2-enyl-6,10b-dihydro-3aH-[1,3]oxazolo[4,5-d][2]benzazepin-4-one;toluene

C27H26N2O2 — CID 145356001

IUPAC2-phenyl-5-prop-2-enyl-6,10b-dihydro-3aH-[1,3]oxazolo[4,5-d][2]benzazepin-4-one;toluene
SMILESC=CCN1Cc2ccccc2C2OC(c3ccccc3)=NC2C1=O.Cc1ccccc1
InChIInChI=1S/C20H18N2O2.C7H8/c1-2-12-22-13-15-10-6-7-11-16(15)18-17(20(22)23)21-19(24-18)14-8-4-3-5-9-14;1-7-5-3-2-4-6-7/h2-11,17-18H,1,12-13H2;2-6H,1H3
InChIKeyHKIHBBITZQMHHA-UHFFFAOYSA-N
MW410.52 g/mol
LogP5.10
Rot. Bonds3

About 2-phenyl-5-prop-2-enyl-6,10b-dihydro-3aH-[1,3]oxazolo[4,5-d][2]benzazepin-4-one;toluene

2-phenyl-5-prop-2-enyl-6,10b-dihydro-3aH-[1,3]oxazolo[4,5-d][2]benzazepin-4-one;toluene (PubChem CID 145356001) has the molecular formula C27H26N2O2 and a molecular weight of 410.52 g/mol. Its IUPAC name is 2-phenyl-5-prop-2-enyl-6,10b-dihydro-3aH-[1,3]oxazolo[4,5-d][2]benzazepin-4-one;toluene.

Molecular Properties

Compound Name2-phenyl-5-prop-2-enyl-6,10b-dihydro-3aH-[1,3]oxazolo[4,5-d][2]benzazepin-4-one;toluene
PubChem CID145356001
Molecular FormulaC27H26N2O2
Molecular Weight410.52 g/mol
Exact Mass410.20
IUPAC Name2-phenyl-5-prop-2-enyl-6,10b-dihydro-3aH-[1,3]oxazolo[4,5-d][2]benzazepin-4-one;toluene
SMILESC=CCN1Cc2ccccc2C2OC(c3ccccc3)=NC2C1=O.Cc1ccccc1
InChIInChI=1S/C20H18N2O2.C7H8/c1-2-12-22-13-15-10-6-7-11-16(15)18-17(20(22)23)21-19(24-18)14-8-4-3-5-9-14;1-7-5-3-2-4-6-7/h2-11,17-18H,1,12-13H2;2-6H,1H3
InChIKeyHKIHBBITZQMHHA-UHFFFAOYSA-N
XLogP5.10
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.52
LogP ≤ 55.10
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 2-phenyl-5-prop-2-enyl-6,10b-dihydro-3aH-[1,3]oxazolo[4,5-d][2]benzazepin-4-one;toluene?
The IUPAC name of 2-phenyl-5-prop-2-enyl-6,10b-dihydro-3aH-[1,3]oxazolo[4,5-d][2]benzazepin-4-one;toluene (CID 145356001) is 2-phenyl-5-prop-2-enyl-6,10b-dihydro-3aH-[1,3]oxazolo[4,5-d][2]benzazepin-4-one;toluene.
What is the SMILES notation for 2-phenyl-5-prop-2-enyl-6,10b-dihydro-3aH-[1,3]oxazolo[4,5-d][2]benzazepin-4-one;toluene?
The canonical SMILES for 2-phenyl-5-prop-2-enyl-6,10b-dihydro-3aH-[1,3]oxazolo[4,5-d][2]benzazepin-4-one;toluene is C=CCN1Cc2ccccc2C2OC(c3ccccc3)=NC2C1=O.Cc1ccccc1.
What is the InChIKey of 2-phenyl-5-prop-2-enyl-6,10b-dihydro-3aH-[1,3]oxazolo[4,5-d][2]benzazepin-4-one;toluene?
The InChIKey is HKIHBBITZQMHHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O2.C7H8/c1-2-12-22-13-15-10-6-7-11-16(15)18-17(20(22)23)21-19(24-18)14-8-4-3-5-9-14;1-7-5-3-2-4-6-7/h2-11,17-18H,1,12-13H2;2-6H,1H3.
What are the key properties of 2-phenyl-5-prop-2-enyl-6,10b-dihydro-3aH-[1,3]oxazolo[4,5-d][2]benzazepin-4-one;toluene?
2-phenyl-5-prop-2-enyl-6,10b-dihydro-3aH-[1,3]oxazolo[4,5-d][2]benzazepin-4-one;toluene has a molecular weight of 410.52 g/mol, XLogP of 5.10, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-5-prop-2-enyl-6,10b-dihydro-3aH-[1,3]oxazolo[4,5-d][2]benzazepin-4-one;toluene is sourced from PubChem (CID 145356001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).