(2Z)-2-[(2-chlorophenyl)methylidene]-6-(4-phenylpiperazine-1-carbonyl)-4H-1,4-benzoxazin-3-one

C26H22ClN3O3 — CID 46296691

IUPAC(2Z)-2-[(2-chlorophenyl)methylidene]-6-(4-phenylpiperazine-1-carbonyl)-4H-1,4-benzoxazin-3-one
SMILESO=C1Nc2cc(C(=O)N3CCN(c4ccccc4)CC3)ccc2O/C1=C\c1ccccc1Cl
InChIInChI=1S/C26H22ClN3O3/c27-21-9-5-4-6-18(21)17-24-25(31)28-22-16-19(10-11-23(22)33-24)26(32)30-14-12-29(13-15-30)20-7-2-1-3-8-20/h1-11,16-17H,12-15H2,(H,28,31)/b24-17-
InChIKeySYIKOOLFRDXOKM-ULJHMMPZSA-N
MW459.93 g/mol
LogP4.67
Rot. Bonds3

About (2Z)-2-[(2-chlorophenyl)methylidene]-6-(4-phenylpiperazine-1-carbonyl)-4H-1,4-benzoxazin-3-one

(2Z)-2-[(2-chlorophenyl)methylidene]-6-(4-phenylpiperazine-1-carbonyl)-4H-1,4-benzoxazin-3-one (PubChem CID 46296691) has the molecular formula C26H22ClN3O3 and a molecular weight of 459.93 g/mol. Its IUPAC name is (2Z)-2-[(2-chlorophenyl)methylidene]-6-(4-phenylpiperazine-1-carbonyl)-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name(2Z)-2-[(2-chlorophenyl)methylidene]-6-(4-phenylpiperazine-1-carbonyl)-4H-1,4-benzoxazin-3-one
PubChem CID46296691
Molecular FormulaC26H22ClN3O3
Molecular Weight459.93 g/mol
Exact Mass459.13
IUPAC Name(2Z)-2-[(2-chlorophenyl)methylidene]-6-(4-phenylpiperazine-1-carbonyl)-4H-1,4-benzoxazin-3-one
SMILESO=C1Nc2cc(C(=O)N3CCN(c4ccccc4)CC3)ccc2O/C1=C\c1ccccc1Cl
InChIInChI=1S/C26H22ClN3O3/c27-21-9-5-4-6-18(21)17-24-25(31)28-22-16-19(10-11-23(22)33-24)26(32)30-14-12-29(13-15-30)20-7-2-1-3-8-20/h1-11,16-17H,12-15H2,(H,28,31)/b24-17-
InChIKeySYIKOOLFRDXOKM-ULJHMMPZSA-N
XLogP4.67
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.93
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(2-chlorophenyl)methylidene]-6-(4-phenylpiperazine-1-carbonyl)-4H-1,4-benzoxazin-3-one?
The IUPAC name of (2Z)-2-[(2-chlorophenyl)methylidene]-6-(4-phenylpiperazine-1-carbonyl)-4H-1,4-benzoxazin-3-one (CID 46296691) is (2Z)-2-[(2-chlorophenyl)methylidene]-6-(4-phenylpiperazine-1-carbonyl)-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for (2Z)-2-[(2-chlorophenyl)methylidene]-6-(4-phenylpiperazine-1-carbonyl)-4H-1,4-benzoxazin-3-one?
The canonical SMILES for (2Z)-2-[(2-chlorophenyl)methylidene]-6-(4-phenylpiperazine-1-carbonyl)-4H-1,4-benzoxazin-3-one is O=C1Nc2cc(C(=O)N3CCN(c4ccccc4)CC3)ccc2O/C1=C\c1ccccc1Cl.
What is the InChIKey of (2Z)-2-[(2-chlorophenyl)methylidene]-6-(4-phenylpiperazine-1-carbonyl)-4H-1,4-benzoxazin-3-one?
The InChIKey is SYIKOOLFRDXOKM-ULJHMMPZSA-N. The full InChI is InChI=1S/C26H22ClN3O3/c27-21-9-5-4-6-18(21)17-24-25(31)28-22-16-19(10-11-23(22)33-24)26(32)30-14-12-29(13-15-30)20-7-2-1-3-8-20/h1-11,16-17H,12-15H2,(H,28,31)/b24-17-.
What are the key properties of (2Z)-2-[(2-chlorophenyl)methylidene]-6-(4-phenylpiperazine-1-carbonyl)-4H-1,4-benzoxazin-3-one?
(2Z)-2-[(2-chlorophenyl)methylidene]-6-(4-phenylpiperazine-1-carbonyl)-4H-1,4-benzoxazin-3-one has a molecular weight of 459.93 g/mol, XLogP of 4.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(2-chlorophenyl)methylidene]-6-(4-phenylpiperazine-1-carbonyl)-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 46296691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).