2-amino-3-[3-(1,3-benzodioxol-5-yl)propyl]-5-(4-fluorophenyl)-5-[(4-methoxyphenyl)methyl]imidazol-4-one

C27H26FN3O4 — CID 44530233

IUPAC2-amino-3-[3-(1,3-benzodioxol-5-yl)propyl]-5-(4-fluorophenyl)-5-[(4-methoxyphenyl)methyl]imidazol-4-one
SMILESCOc1ccc(CC2(c3ccc(F)cc3)N=C(N)N(CCCc3ccc4c(c3)OCO4)C2=O)cc1
InChIInChI=1S/C27H26FN3O4/c1-33-22-11-4-19(5-12-22)16-27(20-7-9-21(28)10-8-20)25(32)31(26(29)30-27)14-2-3-18-6-13-23-24(15-18)35-17-34-23/h4-13,15H,2-3,14,16-17H2,1H3,(H2,29,30)
InChIKeyJNSBUYROARVVJR-UHFFFAOYSA-N
MW475.52 g/mol
LogP3.79
Rot. Bonds8

About 2-amino-3-[3-(1,3-benzodioxol-5-yl)propyl]-5-(4-fluorophenyl)-5-[(4-methoxyphenyl)methyl]imidazol-4-one

2-amino-3-[3-(1,3-benzodioxol-5-yl)propyl]-5-(4-fluorophenyl)-5-[(4-methoxyphenyl)methyl]imidazol-4-one (PubChem CID 44530233) has the molecular formula C27H26FN3O4 and a molecular weight of 475.52 g/mol. Its IUPAC name is 2-amino-3-[3-(1,3-benzodioxol-5-yl)propyl]-5-(4-fluorophenyl)-5-[(4-methoxyphenyl)methyl]imidazol-4-one.

Molecular Properties

Compound Name2-amino-3-[3-(1,3-benzodioxol-5-yl)propyl]-5-(4-fluorophenyl)-5-[(4-methoxyphenyl)methyl]imidazol-4-one
PubChem CID44530233
Molecular FormulaC27H26FN3O4
Molecular Weight475.52 g/mol
Exact Mass475.19
IUPAC Name2-amino-3-[3-(1,3-benzodioxol-5-yl)propyl]-5-(4-fluorophenyl)-5-[(4-methoxyphenyl)methyl]imidazol-4-one
SMILESCOc1ccc(CC2(c3ccc(F)cc3)N=C(N)N(CCCc3ccc4c(c3)OCO4)C2=O)cc1
InChIInChI=1S/C27H26FN3O4/c1-33-22-11-4-19(5-12-22)16-27(20-7-9-21(28)10-8-20)25(32)31(26(29)30-27)14-2-3-18-6-13-23-24(15-18)35-17-34-23/h4-13,15H,2-3,14,16-17H2,1H3,(H2,29,30)
InChIKeyJNSBUYROARVVJR-UHFFFAOYSA-N
XLogP3.79
TPSA86.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.52
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[3-(1,3-benzodioxol-5-yl)propyl]-5-(4-fluorophenyl)-5-[(4-methoxyphenyl)methyl]imidazol-4-one?
The IUPAC name of 2-amino-3-[3-(1,3-benzodioxol-5-yl)propyl]-5-(4-fluorophenyl)-5-[(4-methoxyphenyl)methyl]imidazol-4-one (CID 44530233) is 2-amino-3-[3-(1,3-benzodioxol-5-yl)propyl]-5-(4-fluorophenyl)-5-[(4-methoxyphenyl)methyl]imidazol-4-one.
What is the SMILES notation for 2-amino-3-[3-(1,3-benzodioxol-5-yl)propyl]-5-(4-fluorophenyl)-5-[(4-methoxyphenyl)methyl]imidazol-4-one?
The canonical SMILES for 2-amino-3-[3-(1,3-benzodioxol-5-yl)propyl]-5-(4-fluorophenyl)-5-[(4-methoxyphenyl)methyl]imidazol-4-one is COc1ccc(CC2(c3ccc(F)cc3)N=C(N)N(CCCc3ccc4c(c3)OCO4)C2=O)cc1.
What is the InChIKey of 2-amino-3-[3-(1,3-benzodioxol-5-yl)propyl]-5-(4-fluorophenyl)-5-[(4-methoxyphenyl)methyl]imidazol-4-one?
The InChIKey is JNSBUYROARVVJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O4/c1-33-22-11-4-19(5-12-22)16-27(20-7-9-21(28)10-8-20)25(32)31(26(29)30-27)14-2-3-18-6-13-23-24(15-18)35-17-34-23/h4-13,15H,2-3,14,16-17H2,1H3,(H2,29,30).
What are the key properties of 2-amino-3-[3-(1,3-benzodioxol-5-yl)propyl]-5-(4-fluorophenyl)-5-[(4-methoxyphenyl)methyl]imidazol-4-one?
2-amino-3-[3-(1,3-benzodioxol-5-yl)propyl]-5-(4-fluorophenyl)-5-[(4-methoxyphenyl)methyl]imidazol-4-one has a molecular weight of 475.52 g/mol, XLogP of 3.79, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[3-(1,3-benzodioxol-5-yl)propyl]-5-(4-fluorophenyl)-5-[(4-methoxyphenyl)methyl]imidazol-4-one is sourced from PubChem (CID 44530233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).