ethyl 2-[1-[2-(2,5-difluoroanilino)-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate

C21H19F2N3O4 — CID 53060836

IUPACethyl 2-[1-[2-(2,5-difluoroanilino)-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate
SMILESCCOC(=O)CC1=CC(=O)N(CC(=O)Nc2cc(F)ccc2F)c2ccccc2N1
InChIInChI=1S/C21H19F2N3O4/c1-2-30-21(29)11-14-10-20(28)26(18-6-4-3-5-16(18)24-14)12-19(27)25-17-9-13(22)7-8-15(17)23/h3-10,24H,2,11-12H2,1H3,(H,25,27)
InChIKeyXYUMUKBIVBPZBP-UHFFFAOYSA-N
MW415.40 g/mol
LogP3.20
Rot. Bonds6

About ethyl 2-[1-[2-(2,5-difluoroanilino)-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate

ethyl 2-[1-[2-(2,5-difluoroanilino)-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate (PubChem CID 53060836) has the molecular formula C21H19F2N3O4 and a molecular weight of 415.40 g/mol. Its IUPAC name is ethyl 2-[1-[2-(2,5-difluoroanilino)-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-[2-(2,5-difluoroanilino)-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate
PubChem CID53060836
Molecular FormulaC21H19F2N3O4
Molecular Weight415.40 g/mol
Exact Mass415.13
IUPAC Nameethyl 2-[1-[2-(2,5-difluoroanilino)-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate
SMILESCCOC(=O)CC1=CC(=O)N(CC(=O)Nc2cc(F)ccc2F)c2ccccc2N1
InChIInChI=1S/C21H19F2N3O4/c1-2-30-21(29)11-14-10-20(28)26(18-6-4-3-5-16(18)24-14)12-19(27)25-17-9-13(22)7-8-15(17)23/h3-10,24H,2,11-12H2,1H3,(H,25,27)
InChIKeyXYUMUKBIVBPZBP-UHFFFAOYSA-N
XLogP3.20
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.40
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[2-(2,5-difluoroanilino)-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate?
The IUPAC name of ethyl 2-[1-[2-(2,5-difluoroanilino)-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate (CID 53060836) is ethyl 2-[1-[2-(2,5-difluoroanilino)-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate.
What is the SMILES notation for ethyl 2-[1-[2-(2,5-difluoroanilino)-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate?
The canonical SMILES for ethyl 2-[1-[2-(2,5-difluoroanilino)-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate is CCOC(=O)CC1=CC(=O)N(CC(=O)Nc2cc(F)ccc2F)c2ccccc2N1.
What is the InChIKey of ethyl 2-[1-[2-(2,5-difluoroanilino)-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate?
The InChIKey is XYUMUKBIVBPZBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N3O4/c1-2-30-21(29)11-14-10-20(28)26(18-6-4-3-5-16(18)24-14)12-19(27)25-17-9-13(22)7-8-15(17)23/h3-10,24H,2,11-12H2,1H3,(H,25,27).
What are the key properties of ethyl 2-[1-[2-(2,5-difluoroanilino)-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate?
ethyl 2-[1-[2-(2,5-difluoroanilino)-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate has a molecular weight of 415.40 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[2-(2,5-difluoroanilino)-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate is sourced from PubChem (CID 53060836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).