2-[(4S)-6-(4-chlorophenyl)-1-methyl-8-(1-methylpyrazol-4-yl)-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-N,N-dimethylacetamide

C26H24ClN5O2 — CID 134149955

About 2-[(4S)-6-(4-chlorophenyl)-1-methyl-8-(1-methylpyrazol-4-yl)-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-N,N-dimethylacetamide

2-[(4S)-6-(4-chlorophenyl)-1-methyl-8-(1-methylpyrazol-4-yl)-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-N,N-dimethylacetamide (PubChem CID 134149955) has the molecular formula C26H24ClN5O2 and a molecular weight of 473.96 g/mol. Its IUPAC name is 2-[(4S)-6-(4-chlorophenyl)-1-methyl-8-(1-methylpyrazol-4-yl)-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-N,N-dimethylacetamide.

Molecular Properties

• Compound Name: 2-[(4S)-6-(4-chlorophenyl)-1-methyl-8-(1-methylpyrazol-4-yl)-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-N,N-dimethylacetamide
• PubChem CID: 134149955
• Molecular Formula: C26H24ClN5O2
• Molecular Weight: 473.96 g/mol
• Exact Mass: 473.16
• IUPAC Name: 2-[(4S)-6-(4-chlorophenyl)-1-methyl-8-(1-methylpyrazol-4-yl)-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-N,N-dimethylacetamide
• SMILES: Cc1noc2c1-c1ccc(-c3cnn(C)c3)cc1C(c1ccc(Cl)cc1)=N[C@H]2CC(=O)N(C)C
• InChI: InChI=1S/C26H24ClN5O2/c1-15-24-20-10-7-17(18-13-28-32(4)14-18)11-21(20)25(16-5-8-19(27)9-6-16)29-22(26(24)34-30-15)12-23(33)31(2)3/h5-11,13-14,22H,12H2,1-4H3/t22-/m0/s1
• InChIKey: RXXOWAAYINDZRV-QFIPXVFZSA-N
• XLogP: 5.07
• TPSA: 76.52 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.96
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-6-(4-chlorophenyl)-1-methyl-8-(1-methylpyrazol-4-yl)-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-N,N-dimethylacetamide?

The IUPAC name of 2-[(4S)-6-(4-chlorophenyl)-1-methyl-8-(1-methylpyrazol-4-yl)-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-N,N-dimethylacetamide (CID 134149955) is 2-[(4S)-6-(4-chlorophenyl)-1-methyl-8-(1-methylpyrazol-4-yl)-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-N,N-dimethylacetamide.

What is the SMILES notation for 2-[(4S)-6-(4-chlorophenyl)-1-methyl-8-(1-methylpyrazol-4-yl)-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-N,N-dimethylacetamide?

The canonical SMILES for 2-[(4S)-6-(4-chlorophenyl)-1-methyl-8-(1-methylpyrazol-4-yl)-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-N,N-dimethylacetamide is Cc1noc2c1-c1ccc(-c3cnn(C)c3)cc1C(c1ccc(Cl)cc1)=N[C@H]2CC(=O)N(C)C.

What is the InChIKey of 2-[(4S)-6-(4-chlorophenyl)-1-methyl-8-(1-methylpyrazol-4-yl)-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-N,N-dimethylacetamide?

The InChIKey is RXXOWAAYINDZRV-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H24ClN5O2/c1-15-24-20-10-7-17(18-13-28-32(4)14-18)11-21(20)25(16-5-8-19(27)9-6-16)29-22(26(24)34-30-15)12-23(33)31(2)3/h5-11,13-14,22H,12H2,1-4H3/t22-/m0/s1.

What are the key properties of 2-[(4S)-6-(4-chlorophenyl)-1-methyl-8-(1-methylpyrazol-4-yl)-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-N,N-dimethylacetamide?

2-[(4S)-6-(4-chlorophenyl)-1-methyl-8-(1-methylpyrazol-4-yl)-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-N,N-dimethylacetamide has a molecular weight of 473.96 g/mol, XLogP of 5.07, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S)-6-(4-chlorophenyl)-1-methyl-8-(1-methylpyrazol-4-yl)-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 134149955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).