tert-butyl 8-chloro-1-[4-(4-fluorophenoxy)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate

C27H30ClFN4O3 — CID 46234585

IUPACtert-butyl 8-chloro-1-[4-(4-fluorophenoxy)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2cc(Cl)ccc2-n2c(nnc2C2CCC(Oc3ccc(F)cc3)CC2)C1
InChIInChI=1S/C27H30ClFN4O3/c1-27(2,3)36-26(34)32-15-18-14-19(28)6-13-23(18)33-24(16-32)30-31-25(33)17-4-9-21(10-5-17)35-22-11-7-20(29)8-12-22/h6-8,11-14,17,21H,4-5,9-10,15-16H2,1-3H3
InChIKeyFRBAZPIETFHDHU-UHFFFAOYSA-N
MW513.01 g/mol
LogP6.42
Rot. Bonds3

About tert-butyl 8-chloro-1-[4-(4-fluorophenoxy)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate

tert-butyl 8-chloro-1-[4-(4-fluorophenoxy)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate (PubChem CID 46234585) has the molecular formula C27H30ClFN4O3 and a molecular weight of 513.01 g/mol. Its IUPAC name is tert-butyl 8-chloro-1-[4-(4-fluorophenoxy)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-chloro-1-[4-(4-fluorophenoxy)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate
PubChem CID46234585
Molecular FormulaC27H30ClFN4O3
Molecular Weight513.01 g/mol
Exact Mass512.20
IUPAC Nametert-butyl 8-chloro-1-[4-(4-fluorophenoxy)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2cc(Cl)ccc2-n2c(nnc2C2CCC(Oc3ccc(F)cc3)CC2)C1
InChIInChI=1S/C27H30ClFN4O3/c1-27(2,3)36-26(34)32-15-18-14-19(28)6-13-23(18)33-24(16-32)30-31-25(33)17-4-9-21(10-5-17)35-22-11-7-20(29)8-12-22/h6-8,11-14,17,21H,4-5,9-10,15-16H2,1-3H3
InChIKeyFRBAZPIETFHDHU-UHFFFAOYSA-N
XLogP6.42
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.01
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-chloro-1-[4-(4-fluorophenoxy)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate?
The IUPAC name of tert-butyl 8-chloro-1-[4-(4-fluorophenoxy)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate (CID 46234585) is tert-butyl 8-chloro-1-[4-(4-fluorophenoxy)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate.
What is the SMILES notation for tert-butyl 8-chloro-1-[4-(4-fluorophenoxy)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate?
The canonical SMILES for tert-butyl 8-chloro-1-[4-(4-fluorophenoxy)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate is CC(C)(C)OC(=O)N1Cc2cc(Cl)ccc2-n2c(nnc2C2CCC(Oc3ccc(F)cc3)CC2)C1.
What is the InChIKey of tert-butyl 8-chloro-1-[4-(4-fluorophenoxy)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate?
The InChIKey is FRBAZPIETFHDHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClFN4O3/c1-27(2,3)36-26(34)32-15-18-14-19(28)6-13-23(18)33-24(16-32)30-31-25(33)17-4-9-21(10-5-17)35-22-11-7-20(29)8-12-22/h6-8,11-14,17,21H,4-5,9-10,15-16H2,1-3H3.
What are the key properties of tert-butyl 8-chloro-1-[4-(4-fluorophenoxy)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate?
tert-butyl 8-chloro-1-[4-(4-fluorophenoxy)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate has a molecular weight of 513.01 g/mol, XLogP of 6.42, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-chloro-1-[4-(4-fluorophenoxy)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate is sourced from PubChem (CID 46234585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).