2-[2-acetyloxyethyl-[2-(3-chloro-6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)-2-oxoethyl]amino]ethyl acetate

C23H24ClN3O6 — CID 110168875

About 2-[2-acetyloxyethyl-[2-(3-chloro-6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)-2-oxoethyl]amino]ethyl acetate

2-[2-acetyloxyethyl-[2-(3-chloro-6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)-2-oxoethyl]amino]ethyl acetate (PubChem CID 110168875) has the molecular formula C23H24ClN3O6 and a molecular weight of 473.91 g/mol. Its IUPAC name is 2-[2-acetyloxyethyl-[2-(3-chloro-6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)-2-oxoethyl]amino]ethyl acetate.

Molecular Properties

• Compound Name: 2-[2-acetyloxyethyl-[2-(3-chloro-6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)-2-oxoethyl]amino]ethyl acetate
• PubChem CID: 110168875
• Molecular Formula: C23H24ClN3O6
• Molecular Weight: 473.91 g/mol
• Exact Mass: 473.14
• IUPAC Name: 2-[2-acetyloxyethyl-[2-(3-chloro-6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)-2-oxoethyl]amino]ethyl acetate
• SMILES: CC(=O)OCCN(CCOC(C)=O)CC(=O)N1c2ccc(Cl)cc2NC(=O)c2ccccc21
• InChI: InChI=1S/C23H24ClN3O6/c1-15(28)32-11-9-26(10-12-33-16(2)29)14-22(30)27-20-6-4-3-5-18(20)23(31)25-19-13-17(24)7-8-21(19)27/h3-8,13H,9-12,14H2,1-2H3,(H,25,31)
• InChIKey: GEUAIKXPQWECSG-UHFFFAOYSA-N
• XLogP: 3.00
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.91
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[2-acetyloxyethyl-[2-(3-chloro-6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)-2-oxoethyl]amino]ethyl acetate?

The IUPAC name of 2-[2-acetyloxyethyl-[2-(3-chloro-6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)-2-oxoethyl]amino]ethyl acetate (CID 110168875) is 2-[2-acetyloxyethyl-[2-(3-chloro-6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)-2-oxoethyl]amino]ethyl acetate.

What is the SMILES notation for 2-[2-acetyloxyethyl-[2-(3-chloro-6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)-2-oxoethyl]amino]ethyl acetate?

The canonical SMILES for 2-[2-acetyloxyethyl-[2-(3-chloro-6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)-2-oxoethyl]amino]ethyl acetate is CC(=O)OCCN(CCOC(C)=O)CC(=O)N1c2ccc(Cl)cc2NC(=O)c2ccccc21.

What is the InChIKey of 2-[2-acetyloxyethyl-[2-(3-chloro-6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)-2-oxoethyl]amino]ethyl acetate?

The InChIKey is GEUAIKXPQWECSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O6/c1-15(28)32-11-9-26(10-12-33-16(2)29)14-22(30)27-20-6-4-3-5-18(20)23(31)25-19-13-17(24)7-8-21(19)27/h3-8,13H,9-12,14H2,1-2H3,(H,25,31).

What are the key properties of 2-[2-acetyloxyethyl-[2-(3-chloro-6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)-2-oxoethyl]amino]ethyl acetate?

2-[2-acetyloxyethyl-[2-(3-chloro-6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)-2-oxoethyl]amino]ethyl acetate has a molecular weight of 473.91 g/mol, XLogP of 3.00, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-acetyloxyethyl-[2-(3-chloro-6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)-2-oxoethyl]amino]ethyl acetate is sourced from PubChem (CID 110168875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).