tert-butyl 8-chloro-1-(4-pyrimidin-4-yloxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate;tert-butyl 7-chloro-2-sulfanylidene-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxylate

C39H46Cl2N8O5S — CID 88876309

IUPACtert-butyl 8-chloro-1-(4-pyrimidin-4-yloxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate;tert-butyl 7-chloro-2-sulfanylidene-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(=S)Nc2ccc(Cl)cc2C1.CC(C)(C)OC(=O)N1Cc2cc(Cl)ccc2-n2c(nnc2C2CCC(Oc3ccncn3)CC2)C1
InChIInChI=1S/C25H29ClN6O3.C14H17ClN2O2S/c1-25(2,3)35-24(33)31-13-17-12-18(26)6-9-20(17)32-21(14-31)29-30-23(32)16-4-7-19(8-5-16)34-22-10-11-27-15-28-22;1-14(2,3)19-13(18)17-7-9-6-10(15)4-5-11(9)16-12(20)8-17/h6,9-12,15-16,19H,4-5,7-8,13-14H2,1-3H3;4-6H,7-8H2,1-3H3,(H,16,20)
InChIKeyZXXWPJKTHBSOGQ-UHFFFAOYSA-N
MW809.82 g/mol
LogP8.90
Rot. Bonds3

About tert-butyl 8-chloro-1-(4-pyrimidin-4-yloxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate;tert-butyl 7-chloro-2-sulfanylidene-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxylate

tert-butyl 8-chloro-1-(4-pyrimidin-4-yloxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate;tert-butyl 7-chloro-2-sulfanylidene-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxylate (PubChem CID 88876309) has the molecular formula C39H46Cl2N8O5S and a molecular weight of 809.82 g/mol. Its IUPAC name is tert-butyl 8-chloro-1-(4-pyrimidin-4-yloxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate;tert-butyl 7-chloro-2-sulfanylidene-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-chloro-1-(4-pyrimidin-4-yloxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate;tert-butyl 7-chloro-2-sulfanylidene-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxylate
PubChem CID88876309
Molecular FormulaC39H46Cl2N8O5S
Molecular Weight809.82 g/mol
Exact Mass808.27
IUPAC Nametert-butyl 8-chloro-1-(4-pyrimidin-4-yloxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate;tert-butyl 7-chloro-2-sulfanylidene-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(=S)Nc2ccc(Cl)cc2C1.CC(C)(C)OC(=O)N1Cc2cc(Cl)ccc2-n2c(nnc2C2CCC(Oc3ccncn3)CC2)C1
InChIInChI=1S/C25H29ClN6O3.C14H17ClN2O2S/c1-25(2,3)35-24(33)31-13-17-12-18(26)6-9-20(17)32-21(14-31)29-30-23(32)16-4-7-19(8-5-16)34-22-10-11-27-15-28-22;1-14(2,3)19-13(18)17-7-9-6-10(15)4-5-11(9)16-12(20)8-17/h6,9-12,15-16,19H,4-5,7-8,13-14H2,1-3H3;4-6H,7-8H2,1-3H3,(H,16,20)
InChIKeyZXXWPJKTHBSOGQ-UHFFFAOYSA-N
XLogP8.90
TPSA136.83 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500809.82
LogP ≤ 58.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze tert-butyl 8-chloro-1-(4-pyrimidin-4-yloxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate;tert-butyl 7-chloro-2-sulfanylidene-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-chloro-1-(4-pyrimidin-4-yloxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate;tert-butyl 7-chloro-2-sulfanylidene-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxylate?
The IUPAC name of tert-butyl 8-chloro-1-(4-pyrimidin-4-yloxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate;tert-butyl 7-chloro-2-sulfanylidene-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxylate (CID 88876309) is tert-butyl 8-chloro-1-(4-pyrimidin-4-yloxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate;tert-butyl 7-chloro-2-sulfanylidene-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxylate.
What is the SMILES notation for tert-butyl 8-chloro-1-(4-pyrimidin-4-yloxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate;tert-butyl 7-chloro-2-sulfanylidene-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxylate?
The canonical SMILES for tert-butyl 8-chloro-1-(4-pyrimidin-4-yloxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate;tert-butyl 7-chloro-2-sulfanylidene-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxylate is CC(C)(C)OC(=O)N1CC(=S)Nc2ccc(Cl)cc2C1.CC(C)(C)OC(=O)N1Cc2cc(Cl)ccc2-n2c(nnc2C2CCC(Oc3ccncn3)CC2)C1.
What is the InChIKey of tert-butyl 8-chloro-1-(4-pyrimidin-4-yloxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate;tert-butyl 7-chloro-2-sulfanylidene-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxylate?
The InChIKey is ZXXWPJKTHBSOGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN6O3.C14H17ClN2O2S/c1-25(2,3)35-24(33)31-13-17-12-18(26)6-9-20(17)32-21(14-31)29-30-23(32)16-4-7-19(8-5-16)34-22-10-11-27-15-28-22;1-14(2,3)19-13(18)17-7-9-6-10(15)4-5-11(9)16-12(20)8-17/h6,9-12,15-16,19H,4-5,7-8,13-14H2,1-3H3;4-6H,7-8H2,1-3H3,(H,16,20).
What are the key properties of tert-butyl 8-chloro-1-(4-pyrimidin-4-yloxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate;tert-butyl 7-chloro-2-sulfanylidene-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxylate?
tert-butyl 8-chloro-1-(4-pyrimidin-4-yloxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate;tert-butyl 7-chloro-2-sulfanylidene-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxylate has a molecular weight of 809.82 g/mol, XLogP of 8.90, 3 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-chloro-1-(4-pyrimidin-4-yloxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate;tert-butyl 7-chloro-2-sulfanylidene-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxylate is sourced from PubChem (CID 88876309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).