tert-butyl [8-chloro-1-[4-(4-fluorophenyl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl] carbonate

C27H30ClFN4O3 — CID 90450374

About tert-butyl [8-chloro-1-[4-(4-fluorophenyl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl] carbonate

tert-butyl [8-chloro-1-[4-(4-fluorophenyl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl] carbonate (PubChem CID 90450374) has the molecular formula C27H30ClFN4O3 and a molecular weight of 513.01 g/mol. Its IUPAC name is tert-butyl [8-chloro-1-[4-(4-fluorophenyl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl] carbonate.

Molecular Properties

• Compound Name: tert-butyl [8-chloro-1-[4-(4-fluorophenyl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl] carbonate
• PubChem CID: 90450374
• Molecular Formula: C27H30ClFN4O3
• Molecular Weight: 513.01 g/mol
• Exact Mass: 512.20
• IUPAC Name: tert-butyl [8-chloro-1-[4-(4-fluorophenyl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl] carbonate
• SMILES: CC(C)(C)OC(=O)ON1Cc2cc(Cl)ccc2-n2c(nnc2C2CCC(c3ccc(F)cc3)CC2)C1
• InChI: InChI=1S/C27H30ClFN4O3/c1-27(2,3)35-26(34)36-32-15-20-14-21(28)10-13-23(20)33-24(16-32)30-31-25(33)19-6-4-17(5-7-19)18-8-11-22(29)12-9-18/h8-14,17,19H,4-7,15-16H2,1-3H3
• InChIKey: UWFLKEKPNUMANR-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 69.48 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.01
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl [8-chloro-1-[4-(4-fluorophenyl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl] carbonate?

The IUPAC name of tert-butyl [8-chloro-1-[4-(4-fluorophenyl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl] carbonate (CID 90450374) is tert-butyl [8-chloro-1-[4-(4-fluorophenyl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl] carbonate.

What is the SMILES notation for tert-butyl [8-chloro-1-[4-(4-fluorophenyl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl] carbonate?

The canonical SMILES for tert-butyl [8-chloro-1-[4-(4-fluorophenyl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl] carbonate is CC(C)(C)OC(=O)ON1Cc2cc(Cl)ccc2-n2c(nnc2C2CCC(c3ccc(F)cc3)CC2)C1.

What is the InChIKey of tert-butyl [8-chloro-1-[4-(4-fluorophenyl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl] carbonate?

The InChIKey is UWFLKEKPNUMANR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClFN4O3/c1-27(2,3)35-26(34)36-32-15-20-14-21(28)10-13-23(20)33-24(16-32)30-31-25(33)19-6-4-17(5-7-19)18-8-11-22(29)12-9-18/h8-14,17,19H,4-7,15-16H2,1-3H3.

What are the key properties of tert-butyl [8-chloro-1-[4-(4-fluorophenyl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl] carbonate?

tert-butyl [8-chloro-1-[4-(4-fluorophenyl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl] carbonate has a molecular weight of 513.01 g/mol, XLogP of 6.68, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl [8-chloro-1-[4-(4-fluorophenyl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl] carbonate is sourced from PubChem (CID 90450374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).