tert-butyl N-[1-(3-fluorophenyl)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]carbamate

C27H40FN5O2 — CID 20609979

About tert-butyl N-[1-(3-fluorophenyl)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]carbamate

tert-butyl N-[1-(3-fluorophenyl)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]carbamate (PubChem CID 20609979) has the molecular formula C27H40FN5O2 and a molecular weight of 485.65 g/mol. Its IUPAC name is tert-butyl N-[1-(3-fluorophenyl)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-(3-fluorophenyl)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]carbamate
• PubChem CID: 20609979
• Molecular Formula: C27H40FN5O2
• Molecular Weight: 485.65 g/mol
• Exact Mass: 485.32
• IUPAC Name: tert-butyl N-[1-(3-fluorophenyl)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]carbamate
• SMILES: Cc1nnc(C(C)C)n1C1CC2CCC(C1)N2CCC(NC(=O)OC(C)(C)C)c1cccc(F)c1
• InChI: InChI=1S/C27H40FN5O2/c1-17(2)25-31-30-18(3)33(25)23-15-21-10-11-22(16-23)32(21)13-12-24(19-8-7-9-20(28)14-19)29-26(34)35-27(4,5)6/h7-9,14,17,21-24H,10-13,15-16H2,1-6H3,(H,29,34)
• InChIKey: ISWUGILBVMASJY-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 72.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.65
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(3-fluorophenyl)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]carbamate?

The IUPAC name of tert-butyl N-[1-(3-fluorophenyl)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]carbamate (CID 20609979) is tert-butyl N-[1-(3-fluorophenyl)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]carbamate.

What is the SMILES notation for tert-butyl N-[1-(3-fluorophenyl)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]carbamate?

The canonical SMILES for tert-butyl N-[1-(3-fluorophenyl)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]carbamate is Cc1nnc(C(C)C)n1C1CC2CCC(C1)N2CCC(NC(=O)OC(C)(C)C)c1cccc(F)c1.

What is the InChIKey of tert-butyl N-[1-(3-fluorophenyl)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]carbamate?

The InChIKey is ISWUGILBVMASJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40FN5O2/c1-17(2)25-31-30-18(3)33(25)23-15-21-10-11-22(16-23)32(21)13-12-24(19-8-7-9-20(28)14-19)29-26(34)35-27(4,5)6/h7-9,14,17,21-24H,10-13,15-16H2,1-6H3,(H,29,34).

What are the key properties of tert-butyl N-[1-(3-fluorophenyl)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]carbamate?

tert-butyl N-[1-(3-fluorophenyl)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]carbamate has a molecular weight of 485.65 g/mol, XLogP of 5.67, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-(3-fluorophenyl)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]carbamate is sourced from PubChem (CID 20609979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).