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

C27H29ClN6O3 — CID 67464462

About 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

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 (PubChem CID 67464462) has the molecular formula C27H29ClN6O3 and a molecular weight of 521.02 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 67464462
• Molecular Formula: C27H29ClN6O3
• Molecular Weight: 521.02 g/mol
• Exact Mass: 520.20
• IUPAC Name: 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
• SMILES: CC(C)(C)OC(=O)N1Cc2cc(C3(Cl)CCC(c4noc5cccnc45)CC3)ccc2-n2cnnc2C1
• InChI: InChI=1S/C27H29ClN6O3/c1-26(2,3)36-25(35)33-14-18-13-19(6-7-20(18)34-16-30-31-22(34)15-33)27(28)10-8-17(9-11-27)23-24-21(37-32-23)5-4-12-29-24/h4-7,12-13,16-17H,8-11,14-15H2,1-3H3
• InChIKey: WLYMZGFCIZJIQV-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 99.17 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.02
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(C)(C)OC(=O)N1Cc2cc(C3(Cl)CCC(c4noc5cccnc45)CC3)ccc2-n2cnnc2C1.

What is the InChIKey of 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?

The InChIKey is WLYMZGFCIZJIQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN6O3/c1-26(2,3)36-25(35)33-14-18-13-19(6-7-20(18)34-16-30-31-22(34)15-33)27(28)10-8-17(9-11-27)23-24-21(37-32-23)5-4-12-29-24/h4-7,12-13,16-17H,8-11,14-15H2,1-3H3.

What are the key properties of 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?

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 has a molecular weight of 521.02 g/mol, XLogP of 5.85, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 67464462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).