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

C26H27ClFN5O2 — CID 67458069

About 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

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 (PubChem CID 67458069) has the molecular formula C26H27ClFN5O2 and a molecular weight of 495.99 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 67458069
• Molecular Formula: C26H27ClFN5O2
• Molecular Weight: 495.99 g/mol
• Exact Mass: 495.18
• IUPAC Name: 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
• SMILES: CC(C)(C)OC(=O)N1Cc2cc(C3(Cl)CC=C(c4ncccc4F)CC3)ccc2-n2cnnc2C1
• InChI: InChI=1S/C26H27ClFN5O2/c1-25(2,3)35-24(34)32-14-18-13-19(6-7-21(18)33-16-30-31-22(33)15-32)26(27)10-8-17(9-11-26)23-20(28)5-4-12-29-23/h4-8,12-13,16H,9-11,14-15H2,1-3H3
• InChIKey: YNYFOZFBTZSGPU-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 73.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.99
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-(3-fluoro-2-pyridinyl)cyclohex-3-en-1-yl]-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-(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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(C)(C)OC(=O)N1Cc2cc(C3(Cl)CC=C(c4ncccc4F)CC3)ccc2-n2cnnc2C1.

What is the InChIKey of 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?

The InChIKey is YNYFOZFBTZSGPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClFN5O2/c1-25(2,3)35-24(34)32-14-18-13-19(6-7-21(18)33-16-30-31-22(33)15-32)26(27)10-8-17(9-11-26)23-20(28)5-4-12-29-23/h4-8,12-13,16H,9-11,14-15H2,1-3H3.

What are the key properties of 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?

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 has a molecular weight of 495.99 g/mol, XLogP of 5.75, 2 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-(3-fluoro-2-pyridinyl)cyclohex-3-en-1-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate is sourced from PubChem (CID 67458069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).