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

C29H23ClFN3O2 — CID 166165688

IUPAC1-[4-[3-[3-[3-(aminomethyl)phenyl]phenyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one
SMILESCn1ccn(-c2ccc(-c3cc(F)cc(-c4cccc(-c5cccc(CN)c5)c4)c3O)cc2Cl)c1=O
InChIInChI=1S/C29H23ClFN3O2/c1-33-10-11-34(29(33)36)27-9-8-22(14-26(27)30)25-16-23(31)15-24(28(25)35)21-7-3-6-20(13-21)19-5-2-4-18(12-19)17-32/h2-16,35H,17,32H2,1H3
InChIKeyXOUZQGCPUKWVCN-UHFFFAOYSA-N
MW499.97 g/mol
LogP6.13
Rot. Bonds5

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

1-[4-[3-[3-[3-(aminomethyl)phenyl]phenyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one (PubChem CID 166165688) has the molecular formula C29H23ClFN3O2 and a molecular weight of 499.97 g/mol. Its IUPAC name is 1-[4-[3-[3-[3-(aminomethyl)phenyl]phenyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one.

Molecular Properties

Compound Name1-[4-[3-[3-[3-(aminomethyl)phenyl]phenyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one
PubChem CID166165688
Molecular FormulaC29H23ClFN3O2
Molecular Weight499.97 g/mol
Exact Mass499.15
IUPAC Name1-[4-[3-[3-[3-(aminomethyl)phenyl]phenyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one
SMILESCn1ccn(-c2ccc(-c3cc(F)cc(-c4cccc(-c5cccc(CN)c5)c4)c3O)cc2Cl)c1=O
InChIInChI=1S/C29H23ClFN3O2/c1-33-10-11-34(29(33)36)27-9-8-22(14-26(27)30)25-16-23(31)15-24(28(25)35)21-7-3-6-20(13-21)19-5-2-4-18(12-19)17-32/h2-16,35H,17,32H2,1H3
InChIKeyXOUZQGCPUKWVCN-UHFFFAOYSA-N
XLogP6.13
TPSA73.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.97
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[3-[3-(aminomethyl)phenyl]phenyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one?
The IUPAC name of 1-[4-[3-[3-[3-(aminomethyl)phenyl]phenyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one (CID 166165688) is 1-[4-[3-[3-[3-(aminomethyl)phenyl]phenyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one.
What is the SMILES notation for 1-[4-[3-[3-[3-(aminomethyl)phenyl]phenyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one?
The canonical SMILES for 1-[4-[3-[3-[3-(aminomethyl)phenyl]phenyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one is Cn1ccn(-c2ccc(-c3cc(F)cc(-c4cccc(-c5cccc(CN)c5)c4)c3O)cc2Cl)c1=O.
What is the InChIKey of 1-[4-[3-[3-[3-(aminomethyl)phenyl]phenyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one?
The InChIKey is XOUZQGCPUKWVCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClFN3O2/c1-33-10-11-34(29(33)36)27-9-8-22(14-26(27)30)25-16-23(31)15-24(28(25)35)21-7-3-6-20(13-21)19-5-2-4-18(12-19)17-32/h2-16,35H,17,32H2,1H3.
What are the key properties of 1-[4-[3-[3-[3-(aminomethyl)phenyl]phenyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one?
1-[4-[3-[3-[3-(aminomethyl)phenyl]phenyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one has a molecular weight of 499.97 g/mol, XLogP of 6.13, 5 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-(aminomethyl)phenyl]phenyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one is sourced from PubChem (CID 166165688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).