1-[4-[3-[2-(1-amino-3-azabicyclo[3.2.0]heptan-3-yl)-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one

C27H25ClFN5O2 — CID 166166073

About 1-[4-[3-[2-(1-amino-3-azabicyclo[3.2.0]heptan-3-yl)-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one

1-[4-[3-[2-(1-amino-3-azabicyclo[3.2.0]heptan-3-yl)-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one (PubChem CID 166166073) has the molecular formula C27H25ClFN5O2 and a molecular weight of 505.98 g/mol. Its IUPAC name is 1-[4-[3-[2-(1-amino-3-azabicyclo[3.2.0]heptan-3-yl)-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one.

Molecular Properties

• Compound Name: 1-[4-[3-[2-(1-amino-3-azabicyclo[3.2.0]heptan-3-yl)-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one
• PubChem CID: 166166073
• Molecular Formula: C27H25ClFN5O2
• Molecular Weight: 505.98 g/mol
• Exact Mass: 505.17
• IUPAC Name: 1-[4-[3-[2-(1-amino-3-azabicyclo[3.2.0]heptan-3-yl)-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one
• SMILES: Cn1ccn(-c2ccc(-c3cc(F)cc(-c4ccnc(N5CC6CCC6(N)C5)c4)c3O)cc2Cl)c1=O
• InChI: InChI=1S/C27H25ClFN5O2/c1-32-8-9-34(26(32)36)23-3-2-16(10-22(23)28)20-12-19(29)13-21(25(20)35)17-5-7-31-24(11-17)33-14-18-4-6-27(18,30)15-33/h2-3,5,7-13,18,35H,4,6,14-15,30H2,1H3
• InChIKey: BCHJCPUXQDGDHU-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 89.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.98
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[2-(1-amino-3-azabicyclo[3.2.0]heptan-3-yl)-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one?

The IUPAC name of 1-[4-[3-[2-(1-amino-3-azabicyclo[3.2.0]heptan-3-yl)-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one (CID 166166073) is 1-[4-[3-[2-(1-amino-3-azabicyclo[3.2.0]heptan-3-yl)-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one.

What is the SMILES notation for 1-[4-[3-[2-(1-amino-3-azabicyclo[3.2.0]heptan-3-yl)-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one?

The canonical SMILES for 1-[4-[3-[2-(1-amino-3-azabicyclo[3.2.0]heptan-3-yl)-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one is Cn1ccn(-c2ccc(-c3cc(F)cc(-c4ccnc(N5CC6CCC6(N)C5)c4)c3O)cc2Cl)c1=O.

What is the InChIKey of 1-[4-[3-[2-(1-amino-3-azabicyclo[3.2.0]heptan-3-yl)-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one?

The InChIKey is BCHJCPUXQDGDHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClFN5O2/c1-32-8-9-34(26(32)36)23-3-2-16(10-22(23)28)20-12-19(29)13-21(25(20)35)17-5-7-31-24(11-17)33-14-18-4-6-27(18,30)15-33/h2-3,5,7-13,18,35H,4,6,14-15,30H2,1H3.

What are the key properties of 1-[4-[3-[2-(1-amino-3-azabicyclo[3.2.0]heptan-3-yl)-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one?

1-[4-[3-[2-(1-amino-3-azabicyclo[3.2.0]heptan-3-yl)-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one has a molecular weight of 505.98 g/mol, XLogP of 4.33, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-[2-(1-amino-3-azabicyclo[3.2.0]heptan-3-yl)-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one is sourced from PubChem (CID 166166073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).