5-(4-chlorobenzoyl)-3-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1,3-benzoxazol-2-one

C25H21ClFN3O3 — CID 11190502

IUPAC5-(4-chlorobenzoyl)-3-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1,3-benzoxazol-2-one
SMILESO=C(c1ccc(Cl)cc1)c1ccc2oc(=O)n(CN3CCN(c4ccccc4F)CC3)c2c1
InChIInChI=1S/C25H21ClFN3O3/c26-19-8-5-17(6-9-19)24(31)18-7-10-23-22(15-18)30(25(32)33-23)16-28-11-13-29(14-12-28)21-4-2-1-3-20(21)27/h1-10,15H,11-14,16H2
InChIKeyFKXJKCYAQGBUFP-UHFFFAOYSA-N
MW465.91 g/mol
LogP4.40
Rot. Bonds5

About 5-(4-chlorobenzoyl)-3-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1,3-benzoxazol-2-one

5-(4-chlorobenzoyl)-3-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1,3-benzoxazol-2-one (PubChem CID 11190502) has the molecular formula C25H21ClFN3O3 and a molecular weight of 465.91 g/mol. Its IUPAC name is 5-(4-chlorobenzoyl)-3-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-(4-chlorobenzoyl)-3-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1,3-benzoxazol-2-one
PubChem CID11190502
Molecular FormulaC25H21ClFN3O3
Molecular Weight465.91 g/mol
Exact Mass465.13
IUPAC Name5-(4-chlorobenzoyl)-3-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1,3-benzoxazol-2-one
SMILESO=C(c1ccc(Cl)cc1)c1ccc2oc(=O)n(CN3CCN(c4ccccc4F)CC3)c2c1
InChIInChI=1S/C25H21ClFN3O3/c26-19-8-5-17(6-9-19)24(31)18-7-10-23-22(15-18)30(25(32)33-23)16-28-11-13-29(14-12-28)21-4-2-1-3-20(21)27/h1-10,15H,11-14,16H2
InChIKeyFKXJKCYAQGBUFP-UHFFFAOYSA-N
XLogP4.40
TPSA58.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.91
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorobenzoyl)-3-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1,3-benzoxazol-2-one?
The IUPAC name of 5-(4-chlorobenzoyl)-3-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1,3-benzoxazol-2-one (CID 11190502) is 5-(4-chlorobenzoyl)-3-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-(4-chlorobenzoyl)-3-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 5-(4-chlorobenzoyl)-3-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1,3-benzoxazol-2-one is O=C(c1ccc(Cl)cc1)c1ccc2oc(=O)n(CN3CCN(c4ccccc4F)CC3)c2c1.
What is the InChIKey of 5-(4-chlorobenzoyl)-3-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1,3-benzoxazol-2-one?
The InChIKey is FKXJKCYAQGBUFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClFN3O3/c26-19-8-5-17(6-9-19)24(31)18-7-10-23-22(15-18)30(25(32)33-23)16-28-11-13-29(14-12-28)21-4-2-1-3-20(21)27/h1-10,15H,11-14,16H2.
What are the key properties of 5-(4-chlorobenzoyl)-3-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1,3-benzoxazol-2-one?
5-(4-chlorobenzoyl)-3-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1,3-benzoxazol-2-one has a molecular weight of 465.91 g/mol, XLogP of 4.40, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorobenzoyl)-3-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 11190502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).