1-[4-[3-[2-(2-amino-4-methyl-8-azatetracyclo[4.4.0.01,4.02,10]decan-8-yl)-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one

C31H29ClFN5O2 — CID 171796035

About 1-[4-[3-[2-(2-amino-4-methyl-8-azatetracyclo[4.4.0.01,4.02,10]decan-8-yl)-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one

1-[4-[3-[2-(2-amino-4-methyl-8-azatetracyclo[4.4.0.01,4.02,10]decan-8-yl)-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one (PubChem CID 171796035) has the molecular formula C31H29ClFN5O2 and a molecular weight of 558.06 g/mol. Its IUPAC name is 1-[4-[3-[2-(2-amino-4-methyl-8-azatetracyclo[4.4.0.01,4.02,10]decan-8-yl)-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one.

Molecular Properties

• Compound Name: 1-[4-[3-[2-(2-amino-4-methyl-8-azatetracyclo[4.4.0.01,4.02,10]decan-8-yl)-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one
• PubChem CID: 171796035
• Molecular Formula: C31H29ClFN5O2
• Molecular Weight: 558.06 g/mol
• Exact Mass: 557.20
• IUPAC Name: 1-[4-[3-[2-(2-amino-4-methyl-8-azatetracyclo[4.4.0.01,4.02,10]decan-8-yl)-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one
• SMILES: Cn1ccn(-c2ccc(-c3cc(F)cc(-c4ccnc(N5CC6CC7(C)CC8(N)C(C5)C678)c4)c3O)cc2Cl)c1=O
• InChI: InChI=1S/C31H29ClFN5O2/c1-29-13-19-14-37(15-25-30(34,16-29)31(19,25)29)26-10-18(5-6-35-26)22-12-20(33)11-21(27(22)39)17-3-4-24(23(32)9-17)38-8-7-36(2)28(38)40/h3-12,19,25,39H,13-16,34H2,1-2H3
• InChIKey: WAUNOMSPHBSEBN-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 89.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.06
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-(2-amino-4-methyl-8-azatetracyclo[4.4.0.01,4.02,10]decan-8-yl)-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one?

The IUPAC name of 1-[4-[3-[2-(2-amino-4-methyl-8-azatetracyclo[4.4.0.01,4.02,10]decan-8-yl)-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one (CID 171796035) is 1-[4-[3-[2-(2-amino-4-methyl-8-azatetracyclo[4.4.0.01,4.02,10]decan-8-yl)-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one.

What is the SMILES notation for 1-[4-[3-[2-(2-amino-4-methyl-8-azatetracyclo[4.4.0.01,4.02,10]decan-8-yl)-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one?

The canonical SMILES for 1-[4-[3-[2-(2-amino-4-methyl-8-azatetracyclo[4.4.0.01,4.02,10]decan-8-yl)-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one is Cn1ccn(-c2ccc(-c3cc(F)cc(-c4ccnc(N5CC6CC7(C)CC8(N)C(C5)C678)c4)c3O)cc2Cl)c1=O.

What is the InChIKey of 1-[4-[3-[2-(2-amino-4-methyl-8-azatetracyclo[4.4.0.01,4.02,10]decan-8-yl)-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one?

The InChIKey is WAUNOMSPHBSEBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClFN5O2/c1-29-13-19-14-37(15-25-30(34,16-29)31(19,25)29)26-10-18(5-6-35-26)22-12-20(33)11-21(27(22)39)17-3-4-24(23(32)9-17)38-8-7-36(2)28(38)40/h3-12,19,25,39H,13-16,34H2,1-2H3.

What are the key properties of 1-[4-[3-[2-(2-amino-4-methyl-8-azatetracyclo[4.4.0.01,4.02,10]decan-8-yl)-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one?

1-[4-[3-[2-(2-amino-4-methyl-8-azatetracyclo[4.4.0.01,4.02,10]decan-8-yl)-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one has a molecular weight of 558.06 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-(2-amino-4-methyl-8-azatetracyclo[4.4.0.01,4.02,10]decan-8-yl)-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one is sourced from PubChem (CID 171796035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).