tert-butyl 9-fluoro-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate

C15H17FN4O2 — CID 68777580

IUPACtert-butyl 9-fluoro-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2ccc(F)cc2-n2cnnc2C1
InChIInChI=1S/C15H17FN4O2/c1-15(2,3)22-14(21)19-7-10-4-5-11(16)6-12(10)20-9-17-18-13(20)8-19/h4-6,9H,7-8H2,1-3H3
InChIKeySCWRRWSVPKBNGE-UHFFFAOYSA-N
MW304.32 g/mol
LogP2.66
Rot. Bonds

About tert-butyl 9-fluoro-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate

tert-butyl 9-fluoro-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate (PubChem CID 68777580) has the molecular formula C15H17FN4O2 and a molecular weight of 304.32 g/mol. Its IUPAC name is tert-butyl 9-fluoro-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 9-fluoro-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate
PubChem CID68777580
Molecular FormulaC15H17FN4O2
Molecular Weight304.32 g/mol
Exact Mass304.13
IUPAC Nametert-butyl 9-fluoro-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2ccc(F)cc2-n2cnnc2C1
InChIInChI=1S/C15H17FN4O2/c1-15(2,3)22-14(21)19-7-10-4-5-11(16)6-12(10)20-9-17-18-13(20)8-19/h4-6,9H,7-8H2,1-3H3
InChIKeySCWRRWSVPKBNGE-UHFFFAOYSA-N
XLogP2.66
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.32
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 9-fluoro-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate with MolForge

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Related Compounds

tert-butyl 8-[1-chloro-4-(2-fluorophenoxy)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate
CID 67421296
tert-butyl 5-(4-fluoro-2-pyrrolidin-1-ylphenyl)-1,3-dihydroisoindole-2-carboxylate
CID 146279544
tert-butyl 8-[1-chloro-4-(3-fluoro-2-pyridinyl)cyclohex-3-en-1-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate
CID 67458069
tert-butyl 8-(1-chloro-4-pyridin-2-ylcyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate
CID 67454250
tert-butyl 8-[1-chloro-4-(4-methyl-1,3-thiazol-2-yl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate
CID 67469254
tert-butyl 3-(4-fluorophenyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carboxylate
CID 68780314
tert-butyl 4-(2,4-difluorophenyl)piperazine-1-carboxylate
CID 113079908
tert-butyl 8-[1-chloro-4-([1,2]oxazolo[4,5-b]pyridin-3-yl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate
CID 67464462
tert-butyl 3-[(4-fluorophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
CID 118988155
tert-butyl 4-(2-carbamoyl-4-fluorophenyl)-6-cyano-1,3-dihydroisoindole-2-carboxylate
CID 130430570
tert-butyl 5-(sulfanylmethyl)-1,3-dihydroisoindole-2-carboxylate
CID 129155247
2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindol-5-yl]-2-oxoacetic acid
CID 135388079

Frequently Asked Questions

What is the IUPAC name of tert-butyl 9-fluoro-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate?
The IUPAC name of tert-butyl 9-fluoro-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate (CID 68777580) is tert-butyl 9-fluoro-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate.
What is the SMILES notation for tert-butyl 9-fluoro-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate?
The canonical SMILES for tert-butyl 9-fluoro-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate is CC(C)(C)OC(=O)N1Cc2ccc(F)cc2-n2cnnc2C1.
What is the InChIKey of tert-butyl 9-fluoro-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate?
The InChIKey is SCWRRWSVPKBNGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN4O2/c1-15(2,3)22-14(21)19-7-10-4-5-11(16)6-12(10)20-9-17-18-13(20)8-19/h4-6,9H,7-8H2,1-3H3.
What are the key properties of tert-butyl 9-fluoro-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate?
tert-butyl 9-fluoro-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate has a molecular weight of 304.32 g/mol, XLogP of 2.66, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 9-fluoro-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate is sourced from PubChem (CID 68777580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).