1-[4-[3-[3-(4-tert-butylpiperazin-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one

C30H32ClFN4O2 — CID 166166794

IUPAC1-[4-[3-[3-(4-tert-butylpiperazin-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one
SMILESCn1ccn(-c2ccc(-c3cc(F)cc(-c4cccc(N5CCN(C(C)(C)C)CC5)c4)c3O)cc2Cl)c1=O
InChIInChI=1S/C30H32ClFN4O2/c1-30(2,3)35-13-11-34(12-14-35)23-7-5-6-20(16-23)24-18-22(32)19-25(28(24)37)21-8-9-27(26(31)17-21)36-15-10-33(4)29(36)38/h5-10,15-19,37H,11-14H2,1-4H3
InChIKeyMYQHOUOTBAULFZ-UHFFFAOYSA-N
MW535.06 g/mol
LogP5.93
Rot. Bonds4

About 1-[4-[3-[3-(4-tert-butylpiperazin-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one

1-[4-[3-[3-(4-tert-butylpiperazin-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one (PubChem CID 166166794) has the molecular formula C30H32ClFN4O2 and a molecular weight of 535.06 g/mol. Its IUPAC name is 1-[4-[3-[3-(4-tert-butylpiperazin-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one.

Molecular Properties

Compound Name1-[4-[3-[3-(4-tert-butylpiperazin-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one
PubChem CID166166794
Molecular FormulaC30H32ClFN4O2
Molecular Weight535.06 g/mol
Exact Mass534.22
IUPAC Name1-[4-[3-[3-(4-tert-butylpiperazin-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one
SMILESCn1ccn(-c2ccc(-c3cc(F)cc(-c4cccc(N5CCN(C(C)(C)C)CC5)c4)c3O)cc2Cl)c1=O
InChIInChI=1S/C30H32ClFN4O2/c1-30(2,3)35-13-11-34(12-14-35)23-7-5-6-20(16-23)24-18-22(32)19-25(28(24)37)21-8-9-27(26(31)17-21)36-15-10-33(4)29(36)38/h5-10,15-19,37H,11-14H2,1-4H3
InChIKeyMYQHOUOTBAULFZ-UHFFFAOYSA-N
XLogP5.93
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.06
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[3-(4-tert-butylpiperazin-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one?
The IUPAC name of 1-[4-[3-[3-(4-tert-butylpiperazin-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one (CID 166166794) is 1-[4-[3-[3-(4-tert-butylpiperazin-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one.
What is the SMILES notation for 1-[4-[3-[3-(4-tert-butylpiperazin-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one?
The canonical SMILES for 1-[4-[3-[3-(4-tert-butylpiperazin-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one is Cn1ccn(-c2ccc(-c3cc(F)cc(-c4cccc(N5CCN(C(C)(C)C)CC5)c4)c3O)cc2Cl)c1=O.
What is the InChIKey of 1-[4-[3-[3-(4-tert-butylpiperazin-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one?
The InChIKey is MYQHOUOTBAULFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClFN4O2/c1-30(2,3)35-13-11-34(12-14-35)23-7-5-6-20(16-23)24-18-22(32)19-25(28(24)37)21-8-9-27(26(31)17-21)36-15-10-33(4)29(36)38/h5-10,15-19,37H,11-14H2,1-4H3.
What are the key properties of 1-[4-[3-[3-(4-tert-butylpiperazin-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one?
1-[4-[3-[3-(4-tert-butylpiperazin-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one has a molecular weight of 535.06 g/mol, XLogP of 5.93, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[3-(4-tert-butylpiperazin-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one is sourced from PubChem (CID 166166794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).