1-[4-[3-[2-(9-amino-1-methyl-4-azatricyclo[4.3.0.02,9]nonan-4-yl)-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one

C30H29ClFN5O2 — CID 166167408

About 1-[4-[3-[2-(9-amino-1-methyl-4-azatricyclo[4.3.0.02,9]nonan-4-yl)-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one

1-[4-[3-[2-(9-amino-1-methyl-4-azatricyclo[4.3.0.02,9]nonan-4-yl)-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one (PubChem CID 166167408) has the molecular formula C30H29ClFN5O2 and a molecular weight of 546.05 g/mol. Its IUPAC name is 1-[4-[3-[2-(9-amino-1-methyl-4-azatricyclo[4.3.0.02,9]nonan-4-yl)-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one.

Molecular Properties

• Compound Name: 1-[4-[3-[2-(9-amino-1-methyl-4-azatricyclo[4.3.0.02,9]nonan-4-yl)-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one
• PubChem CID: 166167408
• Molecular Formula: C30H29ClFN5O2
• Molecular Weight: 546.05 g/mol
• Exact Mass: 545.20
• IUPAC Name: 1-[4-[3-[2-(9-amino-1-methyl-4-azatricyclo[4.3.0.02,9]nonan-4-yl)-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one
• SMILES: Cn1ccn(-c2ccc(-c3cc(F)cc(-c4ccnc(N5CC6CCC7(N)C(C5)C67C)c4)c3O)cc2Cl)c1=O
• InChI: InChI=1S/C30H29ClFN5O2/c1-29-19-5-7-30(29,33)25(29)16-36(15-19)26-12-18(6-8-34-26)22-14-20(32)13-21(27(22)38)17-3-4-24(23(31)11-17)37-10-9-35(2)28(37)39/h3-4,6,8-14,19,25,38H,5,7,15-16,33H2,1-2H3
• InChIKey: HAOKRIWNBHIKNT-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 89.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.05
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[2-(9-amino-1-methyl-4-azatricyclo[4.3.0.02,9]nonan-4-yl)-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one?

The IUPAC name of 1-[4-[3-[2-(9-amino-1-methyl-4-azatricyclo[4.3.0.02,9]nonan-4-yl)-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one (CID 166167408) is 1-[4-[3-[2-(9-amino-1-methyl-4-azatricyclo[4.3.0.02,9]nonan-4-yl)-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one.

What is the SMILES notation for 1-[4-[3-[2-(9-amino-1-methyl-4-azatricyclo[4.3.0.02,9]nonan-4-yl)-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one?

The canonical SMILES for 1-[4-[3-[2-(9-amino-1-methyl-4-azatricyclo[4.3.0.02,9]nonan-4-yl)-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one is Cn1ccn(-c2ccc(-c3cc(F)cc(-c4ccnc(N5CC6CCC7(N)C(C5)C67C)c4)c3O)cc2Cl)c1=O.

What is the InChIKey of 1-[4-[3-[2-(9-amino-1-methyl-4-azatricyclo[4.3.0.02,9]nonan-4-yl)-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one?

The InChIKey is HAOKRIWNBHIKNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClFN5O2/c1-29-19-5-7-30(29,33)25(29)16-36(15-19)26-12-18(6-8-34-26)22-14-20(32)13-21(27(22)38)17-3-4-24(23(31)11-17)37-10-9-35(2)28(37)39/h3-4,6,8-14,19,25,38H,5,7,15-16,33H2,1-2H3.

What are the key properties of 1-[4-[3-[2-(9-amino-1-methyl-4-azatricyclo[4.3.0.02,9]nonan-4-yl)-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one?

1-[4-[3-[2-(9-amino-1-methyl-4-azatricyclo[4.3.0.02,9]nonan-4-yl)-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one has a molecular weight of 546.05 g/mol, XLogP of 4.97, 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-(9-amino-1-methyl-4-azatricyclo[4.3.0.02,9]nonan-4-yl)-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one is sourced from PubChem (CID 166167408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).