4-[3-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one

C23H24FN3O4 — CID 35367982

IUPAC4-[3-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one
SMILESO=C(CCN1C(=O)COc2ccccc21)N1CCN(C(=O)Cc2ccc(F)cc2)CC1
InChIInChI=1S/C23H24FN3O4/c24-18-7-5-17(6-8-18)15-22(29)26-13-11-25(12-14-26)21(28)9-10-27-19-3-1-2-4-20(19)31-16-23(27)30/h1-8H,9-16H2
InChIKeyDTRKAYZWUQYERP-UHFFFAOYSA-N
MW425.46 g/mol
LogP1.85
Rot. Bonds5

About 4-[3-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one

4-[3-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one (PubChem CID 35367982) has the molecular formula C23H24FN3O4 and a molecular weight of 425.46 g/mol. Its IUPAC name is 4-[3-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[3-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one
PubChem CID35367982
Molecular FormulaC23H24FN3O4
Molecular Weight425.46 g/mol
Exact Mass425.18
IUPAC Name4-[3-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one
SMILESO=C(CCN1C(=O)COc2ccccc21)N1CCN(C(=O)Cc2ccc(F)cc2)CC1
InChIInChI=1S/C23H24FN3O4/c24-18-7-5-17(6-8-18)15-22(29)26-13-11-25(12-14-26)21(28)9-10-27-19-3-1-2-4-20(19)31-16-23(27)30/h1-8H,9-16H2
InChIKeyDTRKAYZWUQYERP-UHFFFAOYSA-N
XLogP1.85
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.46
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[3-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one with MolForge

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Related Compounds

4-(3-oxo-3-piperazin-1-ylpropyl)-1,4-benzoxazin-3-one
CID 39163207
4-(3-oxo-3-piperidin-1-ylpropyl)-1,4-benzoxazin-3-one
CID 5018828
4-[3-oxo-3-[4-(2-phenylethyl)piperazin-1-yl]propyl]-1,4-benzoxazin-3-one
CID 35951831
4-[3-oxo-3-(4-propan-2-ylpiperazin-1-yl)propyl]-1,4-benzoxazin-3-one
CID 86926548
4-[3-oxo-3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propyl]-1,4-benzoxazin-3-one
CID 134045157
5-[4-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]piperazin-1-yl]sulfonylfuran-2-carboxamide
CID 55691867
N-cyclohexyl-4-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]piperazine-1-carboxamide
CID 55575029
4-[3-oxo-3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propyl]-1,4-benzoxazin-3-one
CID 17409754
4-[2-(4-fluorophenyl)-2-oxoethyl]-1,4-benzoxazin-3-one
CID 3952636
4-[3-(4-amino-3,3-dimethylpiperidin-1-yl)-3-oxopropyl]-1,4-benzoxazin-3-one;hydrochloride
CID 120816015
methyl 2-(4-chlorophenyl)-2-[4-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]piperazin-1-yl]acetate
CID 46605113
1-[4-(2-bromophenyl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 113079351

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one?
The IUPAC name of 4-[3-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one (CID 35367982) is 4-[3-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[3-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[3-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one is O=C(CCN1C(=O)COc2ccccc21)N1CCN(C(=O)Cc2ccc(F)cc2)CC1.
What is the InChIKey of 4-[3-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one?
The InChIKey is DTRKAYZWUQYERP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3O4/c24-18-7-5-17(6-8-18)15-22(29)26-13-11-25(12-14-26)21(28)9-10-27-19-3-1-2-4-20(19)31-16-23(27)30/h1-8H,9-16H2.
What are the key properties of 4-[3-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one?
4-[3-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one has a molecular weight of 425.46 g/mol, XLogP of 1.85, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 35367982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).