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

C27H30ClFN4O3 — CID 67421296

IUPACtert-butyl 8-[1-chloro-4-(2-fluorophenoxy)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2cc(C3(Cl)CCC(Oc4ccccc4F)CC3)ccc2-n2cnnc2C1
InChIInChI=1S/C27H30ClFN4O3/c1-26(2,3)36-25(34)32-15-18-14-19(8-9-22(18)33-17-30-31-24(33)16-32)27(28)12-10-20(11-13-27)35-23-7-5-4-6-21(23)29/h4-9,14,17,20H,10-13,15-16H2,1-3H3
InChIKeyIOMJJBKSTILUMK-UHFFFAOYSA-N
MW513.01 g/mol
LogP6.11
Rot. Bonds3

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

tert-butyl 8-[1-chloro-4-(2-fluorophenoxy)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate (PubChem CID 67421296) has the molecular formula C27H30ClFN4O3 and a molecular weight of 513.01 g/mol. Its IUPAC name is tert-butyl 8-[1-chloro-4-(2-fluorophenoxy)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-[1-chloro-4-(2-fluorophenoxy)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate
PubChem CID67421296
Molecular FormulaC27H30ClFN4O3
Molecular Weight513.01 g/mol
Exact Mass512.20
IUPAC Nametert-butyl 8-[1-chloro-4-(2-fluorophenoxy)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2cc(C3(Cl)CCC(Oc4ccccc4F)CC3)ccc2-n2cnnc2C1
InChIInChI=1S/C27H30ClFN4O3/c1-26(2,3)36-25(34)32-15-18-14-19(8-9-22(18)33-17-30-31-24(33)16-32)27(28)12-10-20(11-13-27)35-23-7-5-4-6-21(23)29/h4-9,14,17,20H,10-13,15-16H2,1-3H3
InChIKeyIOMJJBKSTILUMK-UHFFFAOYSA-N
XLogP6.11
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 ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze tert-butyl 8-[1-chloro-4-(2-fluorophenoxy)cyclohexyl]-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-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 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-([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 9-fluoro-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate
CID 68777580
tert-butyl 8-chloro-1-(4-oxocyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate
CID 58458742
tert-butyl 4-[2-[(4-chloro-2-fluorophenyl)methyl]phenoxy]piperidine-1-carboxylate
CID 167388812
tert-butyl 8-chloro-1-(4-pyridin-3-yloxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate
CID 46235353
tert-butyl 4-[3-[(4-chlorophenyl)methyl]-2-fluorophenoxy]piperidine-1-carboxylate
CID 167388679
tert-butyl 8-chloro-1-[(1S)-4-(4-fluorophenyl)cyclohex-3-en-1-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate
CID 53476478
tert-butyl 8-chloro-1-[4-(3-chloro-2-pyridinyl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate
CID 53493750
tert-butyl 4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxynaphthalen-1-yl]piperazine-1-carboxylate
CID 130367060

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-[1-chloro-4-(2-fluorophenoxy)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate?
The IUPAC name of 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) is tert-butyl 8-[1-chloro-4-(2-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-[1-chloro-4-(2-fluorophenoxy)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate?
The canonical SMILES for tert-butyl 8-[1-chloro-4-(2-fluorophenoxy)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate is CC(C)(C)OC(=O)N1Cc2cc(C3(Cl)CCC(Oc4ccccc4F)CC3)ccc2-n2cnnc2C1.
What is the InChIKey of tert-butyl 8-[1-chloro-4-(2-fluorophenoxy)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate?
The InChIKey is IOMJJBKSTILUMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClFN4O3/c1-26(2,3)36-25(34)32-15-18-14-19(8-9-22(18)33-17-30-31-24(33)16-32)27(28)12-10-20(11-13-27)35-23-7-5-4-6-21(23)29/h4-9,14,17,20H,10-13,15-16H2,1-3H3.
What are the key properties of tert-butyl 8-[1-chloro-4-(2-fluorophenoxy)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate?
tert-butyl 8-[1-chloro-4-(2-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 6.11, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-[1-chloro-4-(2-fluorophenoxy)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate is sourced from PubChem (CID 67421296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).