3-(3-fluorophenyl)-3-(4-methoxyphenyl)-1-[4-[(6-methyl-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]propan-1-one

C29H30FN3O3 — CID 53325713

IUPAC3-(3-fluorophenyl)-3-(4-methoxyphenyl)-1-[4-[(6-methyl-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]propan-1-one
SMILESCOc1ccc(C(CC(=O)N2CCN(Cc3nc4ccc(C)cc4o3)CC2)c2cccc(F)c2)cc1
InChIInChI=1S/C29H30FN3O3/c1-20-6-11-26-27(16-20)36-28(31-26)19-32-12-14-33(15-13-32)29(34)18-25(22-4-3-5-23(30)17-22)21-7-9-24(35-2)10-8-21/h3-11,16-17,25H,12-15,18-19H2,1-2H3
InChIKeySLFHVZPKHUZALC-UHFFFAOYSA-N
MW487.58 g/mol
LogP5.15
Rot. Bonds7

About 3-(3-fluorophenyl)-3-(4-methoxyphenyl)-1-[4-[(6-methyl-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]propan-1-one

3-(3-fluorophenyl)-3-(4-methoxyphenyl)-1-[4-[(6-methyl-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]propan-1-one (PubChem CID 53325713) has the molecular formula C29H30FN3O3 and a molecular weight of 487.58 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-3-(4-methoxyphenyl)-1-[4-[(6-methyl-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(3-fluorophenyl)-3-(4-methoxyphenyl)-1-[4-[(6-methyl-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]propan-1-one
PubChem CID53325713
Molecular FormulaC29H30FN3O3
Molecular Weight487.58 g/mol
Exact Mass487.23
IUPAC Name3-(3-fluorophenyl)-3-(4-methoxyphenyl)-1-[4-[(6-methyl-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]propan-1-one
SMILESCOc1ccc(C(CC(=O)N2CCN(Cc3nc4ccc(C)cc4o3)CC2)c2cccc(F)c2)cc1
InChIInChI=1S/C29H30FN3O3/c1-20-6-11-26-27(16-20)36-28(31-26)19-32-12-14-33(15-13-32)29(34)18-25(22-4-3-5-23(30)17-22)21-7-9-24(35-2)10-8-21/h3-11,16-17,25H,12-15,18-19H2,1-2H3
InChIKeySLFHVZPKHUZALC-UHFFFAOYSA-N
XLogP5.15
TPSA58.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.58
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-(3-fluorophenyl)-3-(4-methoxyphenyl)-1-[4-[(6-methyl-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-3-(4-methoxyphenyl)-1-[4-[(6-methyl-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(3-fluorophenyl)-3-(4-methoxyphenyl)-1-[4-[(6-methyl-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]propan-1-one (CID 53325713) is 3-(3-fluorophenyl)-3-(4-methoxyphenyl)-1-[4-[(6-methyl-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(3-fluorophenyl)-3-(4-methoxyphenyl)-1-[4-[(6-methyl-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(3-fluorophenyl)-3-(4-methoxyphenyl)-1-[4-[(6-methyl-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]propan-1-one is COc1ccc(C(CC(=O)N2CCN(Cc3nc4ccc(C)cc4o3)CC2)c2cccc(F)c2)cc1.
What is the InChIKey of 3-(3-fluorophenyl)-3-(4-methoxyphenyl)-1-[4-[(6-methyl-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]propan-1-one?
The InChIKey is SLFHVZPKHUZALC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN3O3/c1-20-6-11-26-27(16-20)36-28(31-26)19-32-12-14-33(15-13-32)29(34)18-25(22-4-3-5-23(30)17-22)21-7-9-24(35-2)10-8-21/h3-11,16-17,25H,12-15,18-19H2,1-2H3.
What are the key properties of 3-(3-fluorophenyl)-3-(4-methoxyphenyl)-1-[4-[(6-methyl-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]propan-1-one?
3-(3-fluorophenyl)-3-(4-methoxyphenyl)-1-[4-[(6-methyl-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]propan-1-one has a molecular weight of 487.58 g/mol, XLogP of 5.15, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-3-(4-methoxyphenyl)-1-[4-[(6-methyl-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 53325713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).