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

C28H33ClN4O3 — CID 152715090

IUPACtert-butyl 4-chloro-1-[4-(3-methylphenoxy)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate
SMILESCc1cccc(OC2CCC(c3nnc4n3-c3ccccc3CN(C(=O)OC(C)(C)C)C4Cl)CC2)c1
InChIInChI=1S/C28H33ClN4O3/c1-18-8-7-10-22(16-18)35-21-14-12-19(13-15-21)25-30-31-26-24(29)32(27(34)36-28(2,3)4)17-20-9-5-6-11-23(20)33(25)26/h5-11,16,19,21,24H,12-15,17H2,1-4H3
InChIKeyZUKUSIWQXZJRFD-UHFFFAOYSA-N
MW509.05 g/mol
LogP6.67
Rot. Bonds3

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

tert-butyl 4-chloro-1-[4-(3-methylphenoxy)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate (PubChem CID 152715090) has the molecular formula C28H33ClN4O3 and a molecular weight of 509.05 g/mol. Its IUPAC name is tert-butyl 4-chloro-1-[4-(3-methylphenoxy)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-chloro-1-[4-(3-methylphenoxy)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate
PubChem CID152715090
Molecular FormulaC28H33ClN4O3
Molecular Weight509.05 g/mol
Exact Mass508.22
IUPAC Nametert-butyl 4-chloro-1-[4-(3-methylphenoxy)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate
SMILESCc1cccc(OC2CCC(c3nnc4n3-c3ccccc3CN(C(=O)OC(C)(C)C)C4Cl)CC2)c1
InChIInChI=1S/C28H33ClN4O3/c1-18-8-7-10-22(16-18)35-21-14-12-19(13-15-21)25-30-31-26-24(29)32(27(34)36-28(2,3)4)17-20-9-5-6-11-23(20)33(25)26/h5-11,16,19,21,24H,12-15,17H2,1-4H3
InChIKeyZUKUSIWQXZJRFD-UHFFFAOYSA-N
XLogP6.67
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.05
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-chloro-1-[4-(3-methylphenoxy)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate?
The IUPAC name of tert-butyl 4-chloro-1-[4-(3-methylphenoxy)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate (CID 152715090) is tert-butyl 4-chloro-1-[4-(3-methylphenoxy)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate.
What is the SMILES notation for tert-butyl 4-chloro-1-[4-(3-methylphenoxy)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate?
The canonical SMILES for tert-butyl 4-chloro-1-[4-(3-methylphenoxy)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate is Cc1cccc(OC2CCC(c3nnc4n3-c3ccccc3CN(C(=O)OC(C)(C)C)C4Cl)CC2)c1.
What is the InChIKey of tert-butyl 4-chloro-1-[4-(3-methylphenoxy)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate?
The InChIKey is ZUKUSIWQXZJRFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClN4O3/c1-18-8-7-10-22(16-18)35-21-14-12-19(13-15-21)25-30-31-26-24(29)32(27(34)36-28(2,3)4)17-20-9-5-6-11-23(20)33(25)26/h5-11,16,19,21,24H,12-15,17H2,1-4H3.
What are the key properties of tert-butyl 4-chloro-1-[4-(3-methylphenoxy)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate?
tert-butyl 4-chloro-1-[4-(3-methylphenoxy)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate has a molecular weight of 509.05 g/mol, XLogP of 6.67, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-chloro-1-[4-(3-methylphenoxy)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate is sourced from PubChem (CID 152715090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).