2-[(4S)-8-(6-amino-3-pyridinyl)-6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide

C25H20ClN5O2 — CID 57344537

About 2-[(4S)-8-(6-amino-3-pyridinyl)-6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide

2-[(4S)-8-(6-amino-3-pyridinyl)-6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide (PubChem CID 57344537) has the molecular formula C25H20ClN5O2 and a molecular weight of 457.92 g/mol. Its IUPAC name is 2-[(4S)-8-(6-amino-3-pyridinyl)-6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide.

Molecular Properties

• Compound Name: 2-[(4S)-8-(6-amino-3-pyridinyl)-6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide
• PubChem CID: 57344537
• Molecular Formula: C25H20ClN5O2
• Molecular Weight: 457.92 g/mol
• Exact Mass: 457.13
• IUPAC Name: 2-[(4S)-8-(6-amino-3-pyridinyl)-6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide
• SMILES: Cc1noc2c1-c1ccc(-c3ccc(N)nc3)cc1C(c1ccc(Cl)cc1)=N[C@H]2CC(N)=O
• InChI: InChI=1S/C25H20ClN5O2/c1-13-23-18-8-4-15(16-5-9-21(27)29-12-16)10-19(18)24(14-2-6-17(26)7-3-14)30-20(11-22(28)32)25(23)33-31-13/h2-10,12,20H,11H2,1H3,(H2,27,29)(H2,28,32)/t20-/m0/s1
• InChIKey: JULZHVGPNUZSSZ-FQEVSTJZSA-N
• XLogP: 4.72
• TPSA: 120.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.92
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-8-(6-amino-3-pyridinyl)-6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide?

The IUPAC name of 2-[(4S)-8-(6-amino-3-pyridinyl)-6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide (CID 57344537) is 2-[(4S)-8-(6-amino-3-pyridinyl)-6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide.

What is the SMILES notation for 2-[(4S)-8-(6-amino-3-pyridinyl)-6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide?

The canonical SMILES for 2-[(4S)-8-(6-amino-3-pyridinyl)-6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide is Cc1noc2c1-c1ccc(-c3ccc(N)nc3)cc1C(c1ccc(Cl)cc1)=N[C@H]2CC(N)=O.

What is the InChIKey of 2-[(4S)-8-(6-amino-3-pyridinyl)-6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide?

The InChIKey is JULZHVGPNUZSSZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H20ClN5O2/c1-13-23-18-8-4-15(16-5-9-21(27)29-12-16)10-19(18)24(14-2-6-17(26)7-3-14)30-20(11-22(28)32)25(23)33-31-13/h2-10,12,20H,11H2,1H3,(H2,27,29)(H2,28,32)/t20-/m0/s1.

What are the key properties of 2-[(4S)-8-(6-amino-3-pyridinyl)-6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide?

2-[(4S)-8-(6-amino-3-pyridinyl)-6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide has a molecular weight of 457.92 g/mol, XLogP of 4.72, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S)-8-(6-amino-3-pyridinyl)-6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide is sourced from PubChem (CID 57344537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).