1-[4-[3-[3-(3-amino-3-methylbut-1-ynyl)phenyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one

C27H23ClFN3O2 — CID 166165808

IUPAC1-[4-[3-[3-(3-amino-3-methylbut-1-ynyl)phenyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one
SMILESCn1ccn(-c2ccc(-c3cc(F)cc(-c4cccc(C#CC(C)(C)N)c4)c3O)cc2Cl)c1=O
InChIInChI=1S/C27H23ClFN3O2/c1-27(2,30)10-9-17-5-4-6-18(13-17)21-15-20(29)16-22(25(21)33)19-7-8-24(23(28)14-19)32-12-11-31(3)26(32)34/h4-8,11-16,33H,30H2,1-3H3
InChIKeyYKQKPVSJNAPWNQ-UHFFFAOYSA-N
MW475.95 g/mol
LogP5.10
Rot. Bonds3

About 1-[4-[3-[3-(3-amino-3-methylbut-1-ynyl)phenyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one

1-[4-[3-[3-(3-amino-3-methylbut-1-ynyl)phenyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one (PubChem CID 166165808) has the molecular formula C27H23ClFN3O2 and a molecular weight of 475.95 g/mol. Its IUPAC name is 1-[4-[3-[3-(3-amino-3-methylbut-1-ynyl)phenyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one.

Molecular Properties

Compound Name1-[4-[3-[3-(3-amino-3-methylbut-1-ynyl)phenyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one
PubChem CID166165808
Molecular FormulaC27H23ClFN3O2
Molecular Weight475.95 g/mol
Exact Mass475.15
IUPAC Name1-[4-[3-[3-(3-amino-3-methylbut-1-ynyl)phenyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one
SMILESCn1ccn(-c2ccc(-c3cc(F)cc(-c4cccc(C#CC(C)(C)N)c4)c3O)cc2Cl)c1=O
InChIInChI=1S/C27H23ClFN3O2/c1-27(2,30)10-9-17-5-4-6-18(13-17)21-15-20(29)16-22(25(21)33)19-7-8-24(23(28)14-19)32-12-11-31(3)26(32)34/h4-8,11-16,33H,30H2,1-3H3
InChIKeyYKQKPVSJNAPWNQ-UHFFFAOYSA-N
XLogP5.10
TPSA73.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.95
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[3-(3-amino-3-methylbut-1-ynyl)phenyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one?
The IUPAC name of 1-[4-[3-[3-(3-amino-3-methylbut-1-ynyl)phenyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one (CID 166165808) is 1-[4-[3-[3-(3-amino-3-methylbut-1-ynyl)phenyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one.
What is the SMILES notation for 1-[4-[3-[3-(3-amino-3-methylbut-1-ynyl)phenyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one?
The canonical SMILES for 1-[4-[3-[3-(3-amino-3-methylbut-1-ynyl)phenyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one is Cn1ccn(-c2ccc(-c3cc(F)cc(-c4cccc(C#CC(C)(C)N)c4)c3O)cc2Cl)c1=O.
What is the InChIKey of 1-[4-[3-[3-(3-amino-3-methylbut-1-ynyl)phenyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one?
The InChIKey is YKQKPVSJNAPWNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClFN3O2/c1-27(2,30)10-9-17-5-4-6-18(13-17)21-15-20(29)16-22(25(21)33)19-7-8-24(23(28)14-19)32-12-11-31(3)26(32)34/h4-8,11-16,33H,30H2,1-3H3.
What are the key properties of 1-[4-[3-[3-(3-amino-3-methylbut-1-ynyl)phenyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one?
1-[4-[3-[3-(3-amino-3-methylbut-1-ynyl)phenyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one has a molecular weight of 475.95 g/mol, XLogP of 5.10, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[3-(3-amino-3-methylbut-1-ynyl)phenyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one is sourced from PubChem (CID 166165808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).