tert-butyl 3-(4-fluorophenyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carboxylate

C21H21FN4O2 — CID 68780314

IUPACtert-butyl 3-(4-fluorophenyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2ccccc2-n2nnc(-c3ccc(F)cc3)c2C1
InChIInChI=1S/C21H21FN4O2/c1-21(2,3)28-20(27)25-12-15-6-4-5-7-17(15)26-18(13-25)19(23-24-26)14-8-10-16(22)11-9-14/h4-11H,12-13H2,1-3H3
InChIKeyBALQGNSSAWMSLQ-UHFFFAOYSA-N
MW380.42 g/mol
LogP4.32
Rot. Bonds1

About tert-butyl 3-(4-fluorophenyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carboxylate

tert-butyl 3-(4-fluorophenyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carboxylate (PubChem CID 68780314) has the molecular formula C21H21FN4O2 and a molecular weight of 380.42 g/mol. Its IUPAC name is tert-butyl 3-(4-fluorophenyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4-fluorophenyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carboxylate
PubChem CID68780314
Molecular FormulaC21H21FN4O2
Molecular Weight380.42 g/mol
Exact Mass380.16
IUPAC Nametert-butyl 3-(4-fluorophenyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2ccccc2-n2nnc(-c3ccc(F)cc3)c2C1
InChIInChI=1S/C21H21FN4O2/c1-21(2,3)28-20(27)25-12-15-6-4-5-7-17(15)26-18(13-25)19(23-24-26)14-8-10-16(22)11-9-14/h4-11H,12-13H2,1-3H3
InChIKeyBALQGNSSAWMSLQ-UHFFFAOYSA-N
XLogP4.32
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 5-(4-fluoro-2-pyrrolidin-1-ylphenyl)-1,3-dihydroisoindole-2-carboxylate
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CID 68777580
tert-butyl (2S)-2-(4-fluorophenyl)-2,3-dihydroindole-1-carboxylate
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2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]acetic acid
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tert-butyl (7R)-7-(dimethylcarbamoyl)-2-(4-fluorophenyl)-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
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tert-butyl 4-[4-(4-fluorophenyl)-5-phenyl-1,3-oxazol-2-yl]piperidine-1-carboxylate
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tert-butyl 1-benzyl-3-phenyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
CID 130431160
tert-butyl 3,6-dihydro-1H-2-benzazocine-2-carboxylate
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tert-butyl 9H-acridine-10-carboxylate
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tert-butyl 4-[1-(4-fluorophenyl)-3,4-dihydroisoquinolin-3-yl]-3,3-dimethylpyrrolidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-fluorophenyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carboxylate?
The IUPAC name of tert-butyl 3-(4-fluorophenyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carboxylate (CID 68780314) is tert-butyl 3-(4-fluorophenyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carboxylate.
What is the SMILES notation for tert-butyl 3-(4-fluorophenyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carboxylate?
The canonical SMILES for tert-butyl 3-(4-fluorophenyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carboxylate is CC(C)(C)OC(=O)N1Cc2ccccc2-n2nnc(-c3ccc(F)cc3)c2C1.
What is the InChIKey of tert-butyl 3-(4-fluorophenyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carboxylate?
The InChIKey is BALQGNSSAWMSLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O2/c1-21(2,3)28-20(27)25-12-15-6-4-5-7-17(15)26-18(13-25)19(23-24-26)14-8-10-16(22)11-9-14/h4-11H,12-13H2,1-3H3.
What are the key properties of tert-butyl 3-(4-fluorophenyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carboxylate?
tert-butyl 3-(4-fluorophenyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carboxylate has a molecular weight of 380.42 g/mol, XLogP of 4.32, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-fluorophenyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carboxylate is sourced from PubChem (CID 68780314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).