2-[(3aS)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-[(2-chlorophenyl)methyl]acetamide

C21H20ClN3O2 — CID 98265810

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

2-[(3aS)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-[(2-chlorophenyl)methyl]acetamide (PubChem CID 98265810) has the molecular formula C21H20ClN3O2 and a molecular weight of 381.86 g/mol. Its IUPAC name is 2-[(3aS)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-[(2-chlorophenyl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[(3aS)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-[(2-chlorophenyl)methyl]acetamide
• PubChem CID: 98265810
• Molecular Formula: C21H20ClN3O2
• Molecular Weight: 381.86 g/mol
• Exact Mass: 381.12
• IUPAC Name: 2-[(3aS)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-[(2-chlorophenyl)methyl]acetamide
• SMILES: O=C(CN1C(=O)[C@H]2CCCC2=Nc2ccccc21)NCc1ccccc1Cl
• InChI: InChI=1S/C21H20ClN3O2/c22-16-8-2-1-6-14(16)12-23-20(26)13-25-19-11-4-3-9-18(19)24-17-10-5-7-15(17)21(25)27/h1-4,6,8-9,11,15H,5,7,10,12-13H2,(H,23,26)/t15-/m0/s1
• InChIKey: MYRAYAXHBOCPEE-HNNXBMFYSA-N
• XLogP: 3.88
• TPSA: 61.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	381.86
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 2-[(3aS)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-[(2-chlorophenyl)methyl]acetamide (CID 98265810) is 2-[(3aS)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-[(2-chlorophenyl)methyl]acetamide.

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

The canonical SMILES for 2-[(3aS)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-[(2-chlorophenyl)methyl]acetamide is O=C(CN1C(=O)[C@H]2CCCC2=Nc2ccccc21)NCc1ccccc1Cl.

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

The InChIKey is MYRAYAXHBOCPEE-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H20ClN3O2/c22-16-8-2-1-6-14(16)12-23-20(26)13-25-19-11-4-3-9-18(19)24-17-10-5-7-15(17)21(25)27/h1-4,6,8-9,11,15H,5,7,10,12-13H2,(H,23,26)/t15-/m0/s1.

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

2-[(3aS)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-[(2-chlorophenyl)methyl]acetamide has a molecular weight of 381.86 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3aS)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-[(2-chlorophenyl)methyl]acetamide is sourced from PubChem (CID 98265810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).