ethane;1-[(4S)-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]propan-2-one

C32H52N2O2 — CID 145261828

About ethane;1-[(4S)-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]propan-2-one

ethane;1-[(4S)-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]propan-2-one (PubChem CID 145261828) has the molecular formula C32H52N2O2 and a molecular weight of 496.78 g/mol. Its IUPAC name is ethane;1-[(4S)-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]propan-2-one.

Molecular Properties

• Compound Name: ethane;1-[(4S)-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]propan-2-one
• PubChem CID: 145261828
• Molecular Formula: C32H52N2O2
• Molecular Weight: 496.78 g/mol
• Exact Mass: 496.40
• IUPAC Name: ethane;1-[(4S)-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]propan-2-one
• SMILES: C=C/C=C(\C=C/C)C1=N[C@@H](CC(C)=O)c2onc(C)c2-c2ccccc21.CC.CC.CC.CC.CC
• InChI: InChI=1S/C22H22N2O2.5C2H6/c1-5-9-16(10-6-2)21-18-12-8-7-11-17(18)20-15(4)24-26-22(20)19(23-21)13-14(3)25;5*1-2/h5-12,19H,1,13H2,2-4H3;5*1-2H3/b10-6-,16-9+;;;;;/t19-;;;;;/m0...../s1
• InChIKey: AISRTMDTIWNTGN-XMYDPTDQSA-N
• XLogP: 10.29
• TPSA: 55.46 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.78
LogP ≤ 5	10.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;1-[(4S)-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]propan-2-one?

The IUPAC name of ethane;1-[(4S)-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]propan-2-one (CID 145261828) is ethane;1-[(4S)-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]propan-2-one.

What is the SMILES notation for ethane;1-[(4S)-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]propan-2-one?

The canonical SMILES for ethane;1-[(4S)-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]propan-2-one is C=C/C=C(\C=C/C)C1=N[C@@H](CC(C)=O)c2onc(C)c2-c2ccccc21.CC.CC.CC.CC.CC.

What is the InChIKey of ethane;1-[(4S)-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]propan-2-one?

The InChIKey is AISRTMDTIWNTGN-XMYDPTDQSA-N. The full InChI is InChI=1S/C22H22N2O2.5C2H6/c1-5-9-16(10-6-2)21-18-12-8-7-11-17(18)20-15(4)24-26-22(20)19(23-21)13-14(3)25;5*1-2/h5-12,19H,1,13H2,2-4H3;5*1-2H3/b10-6-,16-9+;;;;;/t19-;;;;;/m0...../s1.

What are the key properties of ethane;1-[(4S)-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]propan-2-one?

ethane;1-[(4S)-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]propan-2-one has a molecular weight of 496.78 g/mol, XLogP of 10.29, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;1-[(4S)-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]propan-2-one is sourced from PubChem (CID 145261828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).