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

C20H18ClN3O2 — CID 98265863

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

2-[(3aS)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-(3-chlorophenyl)acetamide (PubChem CID 98265863) has the molecular formula C20H18ClN3O2 and a molecular weight of 367.84 g/mol. Its IUPAC name is 2-[(3aS)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-(3-chlorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(3aS)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-(3-chlorophenyl)acetamide
• PubChem CID: 98265863
• Molecular Formula: C20H18ClN3O2
• Molecular Weight: 367.84 g/mol
• Exact Mass: 367.11
• IUPAC Name: 2-[(3aS)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-(3-chlorophenyl)acetamide
• SMILES: O=C(CN1C(=O)[C@H]2CCCC2=Nc2ccccc21)Nc1cccc(Cl)c1
• InChI: InChI=1S/C20H18ClN3O2/c21-13-5-3-6-14(11-13)22-19(25)12-24-18-10-2-1-8-17(18)23-16-9-4-7-15(16)20(24)26/h1-3,5-6,8,10-11,15H,4,7,9,12H2,(H,22,25)/t15-/m0/s1
• InChIKey: UDYWNQVTVBWJMN-HNNXBMFYSA-N
• XLogP: 4.20
• TPSA: 61.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	367.84
LogP ≤ 5	4.20
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-(3-chlorophenyl)acetamide?

The IUPAC name of 2-[(3aS)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-(3-chlorophenyl)acetamide (CID 98265863) is 2-[(3aS)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-(3-chlorophenyl)acetamide.

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

The canonical SMILES for 2-[(3aS)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-(3-chlorophenyl)acetamide is O=C(CN1C(=O)[C@H]2CCCC2=Nc2ccccc21)Nc1cccc(Cl)c1.

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

The InChIKey is UDYWNQVTVBWJMN-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H18ClN3O2/c21-13-5-3-6-14(11-13)22-19(25)12-24-18-10-2-1-8-17(18)23-16-9-4-7-15(16)20(24)26/h1-3,5-6,8,10-11,15H,4,7,9,12H2,(H,22,25)/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-(3-chlorophenyl)acetamide?

2-[(3aS)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-(3-chlorophenyl)acetamide has a molecular weight of 367.84 g/mol, XLogP of 4.20, 3 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-(3-chlorophenyl)acetamide is sourced from PubChem (CID 98265863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).