4-[5-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)phenyl]-2-fluorobenzonitrile

C28H22F2N4O2 — CID 146470469

About 4-[5-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)phenyl]-2-fluorobenzonitrile

4-[5-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)phenyl]-2-fluorobenzonitrile (PubChem CID 146470469) has the molecular formula C28H22F2N4O2 and a molecular weight of 484.51 g/mol. Its IUPAC name is 4-[5-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)phenyl]-2-fluorobenzonitrile.

Molecular Properties

• Compound Name: 4-[5-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)phenyl]-2-fluorobenzonitrile
• PubChem CID: 146470469
• Molecular Formula: C28H22F2N4O2
• Molecular Weight: 484.51 g/mol
• Exact Mass: 484.17
• IUPAC Name: 4-[5-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)phenyl]-2-fluorobenzonitrile
• SMILES: Cc1noc2cc(-c3ccc(C(=O)N4[C@@H]5CC[C@H]4[C@@H](N)C5)cc3-c3ccc(C#N)c(F)c3)c(F)cc12
• InChI: InChI=1S/C28H22F2N4O2/c1-14-20-11-24(30)22(12-27(20)36-33-14)19-6-4-16(28(35)34-18-5-7-26(34)25(32)10-18)8-21(19)15-2-3-17(13-31)23(29)9-15/h2-4,6,8-9,11-12,18,25-26H,5,7,10,32H2,1H3/t18-,25+,26+/m1/s1
• InChIKey: VTADDHBRURIHPF-LROUJFHJSA-N
• XLogP: 5.32
• TPSA: 96.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.51
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)phenyl]-2-fluorobenzonitrile?

The IUPAC name of 4-[5-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)phenyl]-2-fluorobenzonitrile (CID 146470469) is 4-[5-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)phenyl]-2-fluorobenzonitrile.

What is the SMILES notation for 4-[5-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)phenyl]-2-fluorobenzonitrile?

The canonical SMILES for 4-[5-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)phenyl]-2-fluorobenzonitrile is Cc1noc2cc(-c3ccc(C(=O)N4[C@@H]5CC[C@H]4[C@@H](N)C5)cc3-c3ccc(C#N)c(F)c3)c(F)cc12.

What is the InChIKey of 4-[5-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)phenyl]-2-fluorobenzonitrile?

The InChIKey is VTADDHBRURIHPF-LROUJFHJSA-N. The full InChI is InChI=1S/C28H22F2N4O2/c1-14-20-11-24(30)22(12-27(20)36-33-14)19-6-4-16(28(35)34-18-5-7-26(34)25(32)10-18)8-21(19)15-2-3-17(13-31)23(29)9-15/h2-4,6,8-9,11-12,18,25-26H,5,7,10,32H2,1H3/t18-,25+,26+/m1/s1.

What are the key properties of 4-[5-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)phenyl]-2-fluorobenzonitrile?

4-[5-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)phenyl]-2-fluorobenzonitrile has a molecular weight of 484.51 g/mol, XLogP of 5.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)phenyl]-2-fluorobenzonitrile is sourced from PubChem (CID 146470469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).