N-(5-chloro-2-methylphenyl)-2-(4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)acetamide

C21H20ClN3O2 — CID 53033322

About N-(5-chloro-2-methylphenyl)-2-(4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)acetamide

N-(5-chloro-2-methylphenyl)-2-(4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)acetamide (PubChem CID 53033322) has the molecular formula C21H20ClN3O2 and a molecular weight of 381.86 g/mol. Its IUPAC name is N-(5-chloro-2-methylphenyl)-2-(4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)acetamide.

Molecular Properties

• Compound Name: N-(5-chloro-2-methylphenyl)-2-(4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)acetamide
• PubChem CID: 53033322
• Molecular Formula: C21H20ClN3O2
• Molecular Weight: 381.86 g/mol
• Exact Mass: 381.12
• IUPAC Name: N-(5-chloro-2-methylphenyl)-2-(4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)acetamide
• SMILES: Cc1ccc(Cl)cc1NC(=O)CN1C(=O)C2CCCC2=Nc2ccccc21
• InChI: InChI=1S/C21H20ClN3O2/c1-13-9-10-14(22)11-18(13)24-20(26)12-25-19-8-3-2-6-17(19)23-16-7-4-5-15(16)21(25)27/h2-3,6,8-11,15H,4-5,7,12H2,1H3,(H,24,26)
• InChIKey: OMNWYXJLTUKHQU-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 61.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	381.86
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methylphenyl)-2-(4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)acetamide?

The IUPAC name of N-(5-chloro-2-methylphenyl)-2-(4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)acetamide (CID 53033322) is N-(5-chloro-2-methylphenyl)-2-(4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)acetamide.

What is the SMILES notation for N-(5-chloro-2-methylphenyl)-2-(4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)acetamide?

The canonical SMILES for N-(5-chloro-2-methylphenyl)-2-(4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)acetamide is Cc1ccc(Cl)cc1NC(=O)CN1C(=O)C2CCCC2=Nc2ccccc21.

What is the InChIKey of N-(5-chloro-2-methylphenyl)-2-(4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)acetamide?

The InChIKey is OMNWYXJLTUKHQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O2/c1-13-9-10-14(22)11-18(13)24-20(26)12-25-19-8-3-2-6-17(19)23-16-7-4-5-15(16)21(25)27/h2-3,6,8-11,15H,4-5,7,12H2,1H3,(H,24,26).

What are the key properties of N-(5-chloro-2-methylphenyl)-2-(4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)acetamide?

N-(5-chloro-2-methylphenyl)-2-(4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)acetamide has a molecular weight of 381.86 g/mol, XLogP of 4.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-chloro-2-methylphenyl)-2-(4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)acetamide is sourced from PubChem (CID 53033322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).