ethyl 2-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate

C23H23N3O6 — CID 53060843

About ethyl 2-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate

ethyl 2-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate (PubChem CID 53060843) has the molecular formula C23H23N3O6 and a molecular weight of 437.45 g/mol. Its IUPAC name is ethyl 2-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate
• PubChem CID: 53060843
• Molecular Formula: C23H23N3O6
• Molecular Weight: 437.45 g/mol
• Exact Mass: 437.16
• IUPAC Name: ethyl 2-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate
• SMILES: CCOC(=O)CC1=CC(=O)N(CC(=O)Nc2ccc3c(c2)OCCO3)c2ccccc2N1
• InChI: InChI=1S/C23H23N3O6/c1-2-30-23(29)13-16-12-22(28)26(18-6-4-3-5-17(18)24-16)14-21(27)25-15-7-8-19-20(11-15)32-10-9-31-19/h3-8,11-12,24H,2,9-10,13-14H2,1H3,(H,25,27)
• InChIKey: ZNUWHVSODPPOSC-UHFFFAOYSA-N
• XLogP: 2.69
• TPSA: 106.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.45
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate?

The IUPAC name of ethyl 2-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate (CID 53060843) is ethyl 2-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate.

What is the SMILES notation for ethyl 2-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate?

The canonical SMILES for ethyl 2-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate is CCOC(=O)CC1=CC(=O)N(CC(=O)Nc2ccc3c(c2)OCCO3)c2ccccc2N1.

What is the InChIKey of ethyl 2-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate?

The InChIKey is ZNUWHVSODPPOSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O6/c1-2-30-23(29)13-16-12-22(28)26(18-6-4-3-5-17(18)24-16)14-21(27)25-15-7-8-19-20(11-15)32-10-9-31-19/h3-8,11-12,24H,2,9-10,13-14H2,1H3,(H,25,27).

What are the key properties of ethyl 2-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate?

ethyl 2-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate has a molecular weight of 437.45 g/mol, XLogP of 2.69, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate is sourced from PubChem (CID 53060843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).