tert-butyl 8-chloro-1-(4-pyrimidin-2-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 88876266

About tert-butyl 8-chloro-1-(4-pyrimidin-2-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-2-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 88876266) 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-2-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 Name: tert-butyl 8-chloro-1-(4-pyrimidin-2-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: 88876266
• Molecular Formula: C39H46Cl2N8O5S
• Molecular Weight: 809.82 g/mol
• Exact Mass: 808.27
• IUPAC Name: tert-butyl 8-chloro-1-(4-pyrimidin-2-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
• SMILES: CC(C)(C)OC(=O)N1CC(=S)Nc2ccc(Cl)cc2C1.CC(C)(C)OC(=O)N1Cc2cc(Cl)ccc2-n2c(nnc2C2CCC(Oc3ncccn3)CC2)C1
• InChI: InChI=1S/C25H29ClN6O3.C14H17ClN2O2S/c1-25(2,3)35-24(33)31-14-17-13-18(26)7-10-20(17)32-21(15-31)29-30-22(32)16-5-8-19(9-6-16)34-23-27-11-4-12-28-23;1-14(2,3)19-13(18)17-7-9-6-10(15)4-5-11(9)16-12(20)8-17/h4,7,10-13,16,19H,5-6,8-9,14-15H2,1-3H3;4-6H,7-8H2,1-3H3,(H,16,20)
• InChIKey: KNWLULCIUWGVPD-UHFFFAOYSA-N
• XLogP: 8.90
• TPSA: 136.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	809.82
LogP ≤ 5	8.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-chloro-1-(4-pyrimidin-2-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-2-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 88876266) is tert-butyl 8-chloro-1-(4-pyrimidin-2-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-2-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-2-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(Oc3ncccn3)CC2)C1.

What is the InChIKey of tert-butyl 8-chloro-1-(4-pyrimidin-2-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 KNWLULCIUWGVPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN6O3.C14H17ClN2O2S/c1-25(2,3)35-24(33)31-14-17-13-18(26)7-10-20(17)32-21(15-31)29-30-22(32)16-5-8-19(9-6-16)34-23-27-11-4-12-28-23;1-14(2,3)19-13(18)17-7-9-6-10(15)4-5-11(9)16-12(20)8-17/h4,7,10-13,16,19H,5-6,8-9,14-15H2,1-3H3;4-6H,7-8H2,1-3H3,(H,16,20).

What are the key properties of tert-butyl 8-chloro-1-(4-pyrimidin-2-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-2-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-2-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 88876266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).