2-[[4-(4-phenylpiperazine-1-carbonyl)phenyl]methylidene]-4H-1,4-benzoxazin-3-one

C26H23N3O3 — CID 5190398

IUPAC2-[[4-(4-phenylpiperazine-1-carbonyl)phenyl]methylidene]-4H-1,4-benzoxazin-3-one
SMILESO=C1Nc2ccccc2OC1=Cc1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C26H23N3O3/c30-25-24(32-23-9-5-4-8-22(23)27-25)18-19-10-12-20(13-11-19)26(31)29-16-14-28(15-17-29)21-6-2-1-3-7-21/h1-13,18H,14-17H2,(H,27,30)
InChIKeyWSXGPNTZAPTRMP-UHFFFAOYSA-N
MW425.49 g/mol
LogP4.02
Rot. Bonds3

About 2-[[4-(4-phenylpiperazine-1-carbonyl)phenyl]methylidene]-4H-1,4-benzoxazin-3-one

2-[[4-(4-phenylpiperazine-1-carbonyl)phenyl]methylidene]-4H-1,4-benzoxazin-3-one (PubChem CID 5190398) has the molecular formula C26H23N3O3 and a molecular weight of 425.49 g/mol. Its IUPAC name is 2-[[4-(4-phenylpiperazine-1-carbonyl)phenyl]methylidene]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2-[[4-(4-phenylpiperazine-1-carbonyl)phenyl]methylidene]-4H-1,4-benzoxazin-3-one
PubChem CID5190398
Molecular FormulaC26H23N3O3
Molecular Weight425.49 g/mol
Exact Mass425.17
IUPAC Name2-[[4-(4-phenylpiperazine-1-carbonyl)phenyl]methylidene]-4H-1,4-benzoxazin-3-one
SMILESO=C1Nc2ccccc2OC1=Cc1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C26H23N3O3/c30-25-24(32-23-9-5-4-8-22(23)27-25)18-19-10-12-20(13-11-19)26(31)29-16-14-28(15-17-29)21-6-2-1-3-7-21/h1-13,18H,14-17H2,(H,27,30)
InChIKeyWSXGPNTZAPTRMP-UHFFFAOYSA-N
XLogP4.02
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[[4-(4-phenylpiperazine-1-carbonyl)phenyl]methylidene]-4H-1,4-benzoxazin-3-one with MolForge

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Related Compounds

ethyl 4-[4-[(Z)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]benzoyl]piperazine-1-carboxylate
CID 45107092
(2Z)-2-benzylidene-6-(morpholine-4-carbonyl)-4H-1,4-benzoxazin-3-one
CID 46296884
(2Z)-2-[(2-chlorophenyl)methylidene]-6-(4-phenylpiperazine-1-carbonyl)-4H-1,4-benzoxazin-3-one
CID 46296691
ethyl 1-[4-[(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]benzoyl]piperidine-3-carboxylate
CID 4062384
N-[3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propyl]-4-[(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]benzamide
CID 4215241
(2Z)-2-[(4-bromophenyl)methylidene]-4H-1,4-benzoxazin-3-one
CID 143664879
(2E)-2-[(4-methylphenyl)methylidene]-4H-1,4-benzoxazin-3-one
CID 10729421
(2E)-2-[(2-methoxyphenyl)methylidene]-6-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 46296611
4-[(Z)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]-N-(1-phenylethyl)benzamide
CID 46373088
bis[4-(4-phenylpiperazine-1-carbonyl)phenyl]methanone
CID 86192907
(2Z)-2-[(2-chlorophenyl)methylidene]-6-(morpholine-4-carbonyl)-4H-1,4-benzoxazin-3-one
CID 46296703
(2Z)-2-[(2-chlorophenyl)methylidene]-6-(pyrrolidine-1-carbonyl)-4H-1,4-benzoxazin-3-one
CID 46296693

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-phenylpiperazine-1-carbonyl)phenyl]methylidene]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 2-[[4-(4-phenylpiperazine-1-carbonyl)phenyl]methylidene]-4H-1,4-benzoxazin-3-one (CID 5190398) is 2-[[4-(4-phenylpiperazine-1-carbonyl)phenyl]methylidene]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 2-[[4-(4-phenylpiperazine-1-carbonyl)phenyl]methylidene]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 2-[[4-(4-phenylpiperazine-1-carbonyl)phenyl]methylidene]-4H-1,4-benzoxazin-3-one is O=C1Nc2ccccc2OC1=Cc1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1.
What is the InChIKey of 2-[[4-(4-phenylpiperazine-1-carbonyl)phenyl]methylidene]-4H-1,4-benzoxazin-3-one?
The InChIKey is WSXGPNTZAPTRMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O3/c30-25-24(32-23-9-5-4-8-22(23)27-25)18-19-10-12-20(13-11-19)26(31)29-16-14-28(15-17-29)21-6-2-1-3-7-21/h1-13,18H,14-17H2,(H,27,30).
What are the key properties of 2-[[4-(4-phenylpiperazine-1-carbonyl)phenyl]methylidene]-4H-1,4-benzoxazin-3-one?
2-[[4-(4-phenylpiperazine-1-carbonyl)phenyl]methylidene]-4H-1,4-benzoxazin-3-one has a molecular weight of 425.49 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-phenylpiperazine-1-carbonyl)phenyl]methylidene]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 5190398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).