N-tert-butyl-2-[3-[(4-chloro-6-fluoro-1H-benzimidazol-2-yl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]acetamide

C20H27ClFN5O — CID 169215895

About N-tert-butyl-2-[3-[(4-chloro-6-fluoro-1H-benzimidazol-2-yl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]acetamide

N-tert-butyl-2-[3-[(4-chloro-6-fluoro-1H-benzimidazol-2-yl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]acetamide (PubChem CID 169215895) has the molecular formula C20H27ClFN5O and a molecular weight of 407.92 g/mol. Its IUPAC name is N-tert-butyl-2-[3-[(4-chloro-6-fluoro-1H-benzimidazol-2-yl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]acetamide.

Molecular Properties

• Compound Name: N-tert-butyl-2-[3-[(4-chloro-6-fluoro-1H-benzimidazol-2-yl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]acetamide
• PubChem CID: 169215895
• Molecular Formula: C20H27ClFN5O
• Molecular Weight: 407.92 g/mol
• Exact Mass: 407.19
• IUPAC Name: N-tert-butyl-2-[3-[(4-chloro-6-fluoro-1H-benzimidazol-2-yl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]acetamide
• SMILES: CC(C)(C)NC(=O)CN1C2CCC1CN(Cc1nc3c(Cl)cc(F)cc3[nH]1)C2
• InChI: InChI=1S/C20H27ClFN5O/c1-20(2,3)25-18(28)11-27-13-4-5-14(27)9-26(8-13)10-17-23-16-7-12(22)6-15(21)19(16)24-17/h6-7,13-14H,4-5,8-11H2,1-3H3,(H,23,24)(H,25,28)
• InChIKey: AGGAJRDLRDACNZ-UHFFFAOYSA-N
• XLogP: 2.92
• TPSA: 64.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.92
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[3-[(4-chloro-6-fluoro-1H-benzimidazol-2-yl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]acetamide?

The IUPAC name of N-tert-butyl-2-[3-[(4-chloro-6-fluoro-1H-benzimidazol-2-yl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]acetamide (CID 169215895) is N-tert-butyl-2-[3-[(4-chloro-6-fluoro-1H-benzimidazol-2-yl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]acetamide.

What is the SMILES notation for N-tert-butyl-2-[3-[(4-chloro-6-fluoro-1H-benzimidazol-2-yl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]acetamide?

The canonical SMILES for N-tert-butyl-2-[3-[(4-chloro-6-fluoro-1H-benzimidazol-2-yl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]acetamide is CC(C)(C)NC(=O)CN1C2CCC1CN(Cc1nc3c(Cl)cc(F)cc3[nH]1)C2.

What is the InChIKey of N-tert-butyl-2-[3-[(4-chloro-6-fluoro-1H-benzimidazol-2-yl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]acetamide?

The InChIKey is AGGAJRDLRDACNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClFN5O/c1-20(2,3)25-18(28)11-27-13-4-5-14(27)9-26(8-13)10-17-23-16-7-12(22)6-15(21)19(16)24-17/h6-7,13-14H,4-5,8-11H2,1-3H3,(H,23,24)(H,25,28).

What are the key properties of N-tert-butyl-2-[3-[(4-chloro-6-fluoro-1H-benzimidazol-2-yl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]acetamide?

N-tert-butyl-2-[3-[(4-chloro-6-fluoro-1H-benzimidazol-2-yl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]acetamide has a molecular weight of 407.92 g/mol, XLogP of 2.92, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-2-[3-[(4-chloro-6-fluoro-1H-benzimidazol-2-yl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]acetamide is sourced from PubChem (CID 169215895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).