1-[(4S)-6-(4-ethynylphenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-3-methylbutan-2-one

C25H22N2O2 — CID 146606993

About 1-[(4S)-6-(4-ethynylphenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-3-methylbutan-2-one

1-[(4S)-6-(4-ethynylphenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-3-methylbutan-2-one (PubChem CID 146606993) has the molecular formula C25H22N2O2 and a molecular weight of 382.46 g/mol. Its IUPAC name is 1-[(4S)-6-(4-ethynylphenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-3-methylbutan-2-one.

Molecular Properties

• Compound Name: 1-[(4S)-6-(4-ethynylphenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-3-methylbutan-2-one
• PubChem CID: 146606993
• Molecular Formula: C25H22N2O2
• Molecular Weight: 382.46 g/mol
• Exact Mass: 382.17
• IUPAC Name: 1-[(4S)-6-(4-ethynylphenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-3-methylbutan-2-one
• SMILES: C#Cc1ccc(C2=N[C@@H](CC(=O)C(C)C)c3onc(C)c3-c3ccccc32)cc1
• InChI: InChI=1S/C25H22N2O2/c1-5-17-10-12-18(13-11-17)24-20-9-7-6-8-19(20)23-16(4)27-29-25(23)21(26-24)14-22(28)15(2)3/h1,6-13,15,21H,14H2,2-4H3/t21-/m0/s1
• InChIKey: QUYANVCDDNGUBD-NRFANRHFSA-N
• XLogP: 5.14
• TPSA: 55.46 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	382.46
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-6-(4-ethynylphenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-3-methylbutan-2-one?

The IUPAC name of 1-[(4S)-6-(4-ethynylphenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-3-methylbutan-2-one (CID 146606993) is 1-[(4S)-6-(4-ethynylphenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-3-methylbutan-2-one.

What is the SMILES notation for 1-[(4S)-6-(4-ethynylphenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-3-methylbutan-2-one?

The canonical SMILES for 1-[(4S)-6-(4-ethynylphenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-3-methylbutan-2-one is C#Cc1ccc(C2=N[C@@H](CC(=O)C(C)C)c3onc(C)c3-c3ccccc32)cc1.

What is the InChIKey of 1-[(4S)-6-(4-ethynylphenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-3-methylbutan-2-one?

The InChIKey is QUYANVCDDNGUBD-NRFANRHFSA-N. The full InChI is InChI=1S/C25H22N2O2/c1-5-17-10-12-18(13-11-17)24-20-9-7-6-8-19(20)23-16(4)27-29-25(23)21(26-24)14-22(28)15(2)3/h1,6-13,15,21H,14H2,2-4H3/t21-/m0/s1.

What are the key properties of 1-[(4S)-6-(4-ethynylphenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-3-methylbutan-2-one?

1-[(4S)-6-(4-ethynylphenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-3-methylbutan-2-one has a molecular weight of 382.46 g/mol, XLogP of 5.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4S)-6-(4-ethynylphenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-3-methylbutan-2-one is sourced from PubChem (CID 146606993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).