ethyl 2-[[8-(3-fluorophenyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carbonyl]amino]acetate

C21H20FN5O3 — CID 51360943

IUPACethyl 2-[[8-(3-fluorophenyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carbonyl]amino]acetate
SMILESCCOC(=O)CNC(=O)N1Cc2cc(-c3cccc(F)c3)ccc2-n2nncc2C1
InChIInChI=1S/C21H20FN5O3/c1-2-30-20(28)11-23-21(29)26-12-16-8-15(14-4-3-5-17(22)9-14)6-7-19(16)27-18(13-26)10-24-25-27/h3-10H,2,11-13H2,1H3,(H,23,29)
InChIKeyKKMQESLFYHUZEB-UHFFFAOYSA-N
MW409.42 g/mol
LogP2.66
Rot. Bonds4

About ethyl 2-[[8-(3-fluorophenyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carbonyl]amino]acetate

ethyl 2-[[8-(3-fluorophenyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carbonyl]amino]acetate (PubChem CID 51360943) has the molecular formula C21H20FN5O3 and a molecular weight of 409.42 g/mol. Its IUPAC name is ethyl 2-[[8-(3-fluorophenyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carbonyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[8-(3-fluorophenyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carbonyl]amino]acetate
PubChem CID51360943
Molecular FormulaC21H20FN5O3
Molecular Weight409.42 g/mol
Exact Mass409.16
IUPAC Nameethyl 2-[[8-(3-fluorophenyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carbonyl]amino]acetate
SMILESCCOC(=O)CNC(=O)N1Cc2cc(-c3cccc(F)c3)ccc2-n2nncc2C1
InChIInChI=1S/C21H20FN5O3/c1-2-30-20(28)11-23-21(29)26-12-16-8-15(14-4-3-5-17(22)9-14)6-7-19(16)27-18(13-26)10-24-25-27/h3-10H,2,11-13H2,1H3,(H,23,29)
InChIKeyKKMQESLFYHUZEB-UHFFFAOYSA-N
XLogP2.66
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.42
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[8-(3-fluorophenyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carbonyl]amino]acetate?
The IUPAC name of ethyl 2-[[8-(3-fluorophenyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carbonyl]amino]acetate (CID 51360943) is ethyl 2-[[8-(3-fluorophenyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carbonyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[8-(3-fluorophenyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carbonyl]amino]acetate?
The canonical SMILES for ethyl 2-[[8-(3-fluorophenyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carbonyl]amino]acetate is CCOC(=O)CNC(=O)N1Cc2cc(-c3cccc(F)c3)ccc2-n2nncc2C1.
What is the InChIKey of ethyl 2-[[8-(3-fluorophenyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carbonyl]amino]acetate?
The InChIKey is KKMQESLFYHUZEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O3/c1-2-30-20(28)11-23-21(29)26-12-16-8-15(14-4-3-5-17(22)9-14)6-7-19(16)27-18(13-26)10-24-25-27/h3-10H,2,11-13H2,1H3,(H,23,29).
What are the key properties of ethyl 2-[[8-(3-fluorophenyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carbonyl]amino]acetate?
ethyl 2-[[8-(3-fluorophenyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carbonyl]amino]acetate has a molecular weight of 409.42 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[8-(3-fluorophenyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carbonyl]amino]acetate is sourced from PubChem (CID 51360943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).