2-[(4-fluorophenyl)methylidene]-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,4-benzoxazin-3-one

C27H24FN3O3 — CID 4102185

IUPAC2-[(4-fluorophenyl)methylidene]-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,4-benzoxazin-3-one
SMILESO=C(CN1C(=O)C(=Cc2ccc(F)cc2)Oc2ccccc21)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C27H24FN3O3/c28-21-12-10-20(11-13-21)18-25-27(33)31(23-8-4-5-9-24(23)34-25)19-26(32)30-16-14-29(15-17-30)22-6-2-1-3-7-22/h1-13,18H,14-17,19H2
InChIKeyLWIIXRGSMVNCNN-UHFFFAOYSA-N
MW457.51 g/mol
LogP3.94
Rot. Bonds4

About 2-[(4-fluorophenyl)methylidene]-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,4-benzoxazin-3-one

2-[(4-fluorophenyl)methylidene]-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,4-benzoxazin-3-one (PubChem CID 4102185) has the molecular formula C27H24FN3O3 and a molecular weight of 457.51 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methylidene]-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methylidene]-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,4-benzoxazin-3-one
PubChem CID4102185
Molecular FormulaC27H24FN3O3
Molecular Weight457.51 g/mol
Exact Mass457.18
IUPAC Name2-[(4-fluorophenyl)methylidene]-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,4-benzoxazin-3-one
SMILESO=C(CN1C(=O)C(=Cc2ccc(F)cc2)Oc2ccccc21)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C27H24FN3O3/c28-21-12-10-20(11-13-21)18-25-27(33)31(23-8-4-5-9-24(23)34-25)19-26(32)30-16-14-29(15-17-30)22-6-2-1-3-7-22/h1-13,18H,14-17,19H2
InChIKeyLWIIXRGSMVNCNN-UHFFFAOYSA-N
XLogP3.94
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[(4-methoxyphenyl)methylidene]-4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
CID 5146102
(2E)-4-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-2-[(3-fluorophenyl)methylidene]-1,4-benzoxazin-3-one
CID 45105236
(2E)-4-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-2-[(4-methoxyphenyl)methylidene]-1,4-benzoxazin-3-one
CID 46374033
2-[(3-chlorophenyl)methylidene]-4-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
CID 3500629
(2E)-6-amino-2-benzylidene-4-(2-morpholin-4-yl-2-oxoethyl)-1,4-benzoxazin-3-one
CID 28863078
(2E)-2-[(3-fluorophenyl)methylidene]-4-[2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
CID 92696817
(2Z)-2-[[4-[4-(3-chlorophenyl)piperazine-1-carbonyl]phenyl]methylidene]-4-[(3-fluorophenyl)methyl]-1,4-benzoxazin-3-one
CID 46249944
4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-[(2-bromophenyl)methylidene]-1,4-benzoxazin-3-one
CID 3400945
(2S)-2-methyl-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,4-benzoxazin-3-one
CID 25346949
[4-(4-fluorophenyl)piperazin-1-yl]-phenoxazin-10-ylmethanone
CID 134275505
methyl 2-[2-[(3-fluorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetate
CID 5049337
5-[[1-(4-fluorophenyl)pyrrol-2-yl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
CID 1311065

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methylidene]-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,4-benzoxazin-3-one?
The IUPAC name of 2-[(4-fluorophenyl)methylidene]-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,4-benzoxazin-3-one (CID 4102185) is 2-[(4-fluorophenyl)methylidene]-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 2-[(4-fluorophenyl)methylidene]-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 2-[(4-fluorophenyl)methylidene]-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,4-benzoxazin-3-one is O=C(CN1C(=O)C(=Cc2ccc(F)cc2)Oc2ccccc21)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 2-[(4-fluorophenyl)methylidene]-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,4-benzoxazin-3-one?
The InChIKey is LWIIXRGSMVNCNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN3O3/c28-21-12-10-20(11-13-21)18-25-27(33)31(23-8-4-5-9-24(23)34-25)19-26(32)30-16-14-29(15-17-30)22-6-2-1-3-7-22/h1-13,18H,14-17,19H2.
What are the key properties of 2-[(4-fluorophenyl)methylidene]-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,4-benzoxazin-3-one?
2-[(4-fluorophenyl)methylidene]-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,4-benzoxazin-3-one has a molecular weight of 457.51 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methylidene]-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 4102185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).