1-[(2E)-2-[(3-chlorophenyl)methylidene]-3-oxo-4H-1,4-benzoxazine-6-carbonyl]piperidine-4-carboxamide

C22H20ClN3O4 — CID 46296778

IUPAC1-[(2E)-2-[(3-chlorophenyl)methylidene]-3-oxo-4H-1,4-benzoxazine-6-carbonyl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(C(=O)c2ccc3c(c2)NC(=O)/C(=C\c2cccc(Cl)c2)O3)CC1
InChIInChI=1S/C22H20ClN3O4/c23-16-3-1-2-13(10-16)11-19-21(28)25-17-12-15(4-5-18(17)30-19)22(29)26-8-6-14(7-9-26)20(24)27/h1-5,10-12,14H,6-9H2,(H2,24,27)(H,25,28)/b19-11+
InChIKeyXVXJYXOHSIISCL-YBFXNURJSA-N
MW425.87 g/mol
LogP3.05
Rot. Bonds3

About 1-[(2E)-2-[(3-chlorophenyl)methylidene]-3-oxo-4H-1,4-benzoxazine-6-carbonyl]piperidine-4-carboxamide

1-[(2E)-2-[(3-chlorophenyl)methylidene]-3-oxo-4H-1,4-benzoxazine-6-carbonyl]piperidine-4-carboxamide (PubChem CID 46296778) has the molecular formula C22H20ClN3O4 and a molecular weight of 425.87 g/mol. Its IUPAC name is 1-[(2E)-2-[(3-chlorophenyl)methylidene]-3-oxo-4H-1,4-benzoxazine-6-carbonyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(2E)-2-[(3-chlorophenyl)methylidene]-3-oxo-4H-1,4-benzoxazine-6-carbonyl]piperidine-4-carboxamide
PubChem CID46296778
Molecular FormulaC22H20ClN3O4
Molecular Weight425.87 g/mol
Exact Mass425.11
IUPAC Name1-[(2E)-2-[(3-chlorophenyl)methylidene]-3-oxo-4H-1,4-benzoxazine-6-carbonyl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(C(=O)c2ccc3c(c2)NC(=O)/C(=C\c2cccc(Cl)c2)O3)CC1
InChIInChI=1S/C22H20ClN3O4/c23-16-3-1-2-13(10-16)11-19-21(28)25-17-12-15(4-5-18(17)30-19)22(29)26-8-6-14(7-9-26)20(24)27/h1-5,10-12,14H,6-9H2,(H2,24,27)(H,25,28)/b19-11+
InChIKeyXVXJYXOHSIISCL-YBFXNURJSA-N
XLogP3.05
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.87
LogP ≤ 53.05
H-Bond Donors ≤ 52
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 1-[(2E)-2-[(3-chlorophenyl)methylidene]-3-oxo-4H-1,4-benzoxazine-6-carbonyl]piperidine-4-carboxamide?
The IUPAC name of 1-[(2E)-2-[(3-chlorophenyl)methylidene]-3-oxo-4H-1,4-benzoxazine-6-carbonyl]piperidine-4-carboxamide (CID 46296778) is 1-[(2E)-2-[(3-chlorophenyl)methylidene]-3-oxo-4H-1,4-benzoxazine-6-carbonyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[(2E)-2-[(3-chlorophenyl)methylidene]-3-oxo-4H-1,4-benzoxazine-6-carbonyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[(2E)-2-[(3-chlorophenyl)methylidene]-3-oxo-4H-1,4-benzoxazine-6-carbonyl]piperidine-4-carboxamide is NC(=O)C1CCN(C(=O)c2ccc3c(c2)NC(=O)/C(=C\c2cccc(Cl)c2)O3)CC1.
What is the InChIKey of 1-[(2E)-2-[(3-chlorophenyl)methylidene]-3-oxo-4H-1,4-benzoxazine-6-carbonyl]piperidine-4-carboxamide?
The InChIKey is XVXJYXOHSIISCL-YBFXNURJSA-N. The full InChI is InChI=1S/C22H20ClN3O4/c23-16-3-1-2-13(10-16)11-19-21(28)25-17-12-15(4-5-18(17)30-19)22(29)26-8-6-14(7-9-26)20(24)27/h1-5,10-12,14H,6-9H2,(H2,24,27)(H,25,28)/b19-11+.
What are the key properties of 1-[(2E)-2-[(3-chlorophenyl)methylidene]-3-oxo-4H-1,4-benzoxazine-6-carbonyl]piperidine-4-carboxamide?
1-[(2E)-2-[(3-chlorophenyl)methylidene]-3-oxo-4H-1,4-benzoxazine-6-carbonyl]piperidine-4-carboxamide has a molecular weight of 425.87 g/mol, XLogP of 3.05, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E)-2-[(3-chlorophenyl)methylidene]-3-oxo-4H-1,4-benzoxazine-6-carbonyl]piperidine-4-carboxamide is sourced from PubChem (CID 46296778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).