(2E)-2-[(2-chlorophenyl)methylidene]-3-oxo-N-[(2R)-2-phenylpropyl]-4H-1,4-benzoxazine-6-carboxamide

C25H21ClN2O3 — CID 92867447

IUPAC(2E)-2-[(2-chlorophenyl)methylidene]-3-oxo-N-[(2R)-2-phenylpropyl]-4H-1,4-benzoxazine-6-carboxamide
SMILESC[C@@H](CNC(=O)c1ccc2c(c1)NC(=O)/C(=C\c1ccccc1Cl)O2)c1ccccc1
InChIInChI=1S/C25H21ClN2O3/c1-16(17-7-3-2-4-8-17)15-27-24(29)19-11-12-22-21(13-19)28-25(30)23(31-22)14-18-9-5-6-10-20(18)26/h2-14,16H,15H2,1H3,(H,27,29)(H,28,30)/b23-14+/t16-/m0/s1
InChIKeyHPHSURMAJCVIJG-YQCVNYCESA-N
MW432.91 g/mol
LogP5.25
Rot. Bonds5

About (2E)-2-[(2-chlorophenyl)methylidene]-3-oxo-N-[(2R)-2-phenylpropyl]-4H-1,4-benzoxazine-6-carboxamide

(2E)-2-[(2-chlorophenyl)methylidene]-3-oxo-N-[(2R)-2-phenylpropyl]-4H-1,4-benzoxazine-6-carboxamide (PubChem CID 92867447) has the molecular formula C25H21ClN2O3 and a molecular weight of 432.91 g/mol. Its IUPAC name is (2E)-2-[(2-chlorophenyl)methylidene]-3-oxo-N-[(2R)-2-phenylpropyl]-4H-1,4-benzoxazine-6-carboxamide.

Molecular Properties

Compound Name(2E)-2-[(2-chlorophenyl)methylidene]-3-oxo-N-[(2R)-2-phenylpropyl]-4H-1,4-benzoxazine-6-carboxamide
PubChem CID92867447
Molecular FormulaC25H21ClN2O3
Molecular Weight432.91 g/mol
Exact Mass432.12
IUPAC Name(2E)-2-[(2-chlorophenyl)methylidene]-3-oxo-N-[(2R)-2-phenylpropyl]-4H-1,4-benzoxazine-6-carboxamide
SMILESC[C@@H](CNC(=O)c1ccc2c(c1)NC(=O)/C(=C\c1ccccc1Cl)O2)c1ccccc1
InChIInChI=1S/C25H21ClN2O3/c1-16(17-7-3-2-4-8-17)15-27-24(29)19-11-12-22-21(13-19)28-25(30)23(31-22)14-18-9-5-6-10-20(18)26/h2-14,16H,15H2,1H3,(H,27,29)(H,28,30)/b23-14+/t16-/m0/s1
InChIKeyHPHSURMAJCVIJG-YQCVNYCESA-N
XLogP5.25
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.91
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2E)-2-[(2-chlorophenyl)methylidene]-3-oxo-N-(2-phenylpropyl)-4H-1,4-benzoxazine-6-carboxamide
CID 46296715
(2Z)-2-[(4-chlorophenyl)methylidene]-3-oxo-N-(2-phenylpropyl)-4H-1,4-benzoxazine-6-carboxamide
CID 46296552
(2Z)-2-[(2-chlorophenyl)methylidene]-3-oxo-N-[(1R)-1-phenylethyl]-4H-1,4-benzoxazine-6-carboxamide
CID 92867443
(2Z)-2-[(2-chlorophenyl)methylidene]-3-oxo-N-(3-pyrrolidin-1-ylbutyl)-4H-1,4-benzoxazine-6-carboxamide
CID 46296761
(2Z)-2-[(2-chlorophenyl)methylidene]-3-oxo-N-(3-pyrrolidin-1-ylpropyl)-4H-1,4-benzoxazine-6-carboxamide
CID 46296737
(2Z)-2-[(2-chlorophenyl)methylidene]-N-[(2,4-dimethoxyphenyl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 46296751
(2E)-2-[(2-chlorophenyl)methylidene]-N-(3-morpholin-4-ylpropyl)-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 46296698
(2Z)-2-[(2-chlorophenyl)methylidene]-N-[(3-ethoxy-4-methoxyphenyl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 46296744
(2Z)-2-[(2-chlorophenyl)methylidene]-6-(pyrrolidine-1-carbonyl)-4H-1,4-benzoxazin-3-one
CID 46296693
(2Z)-2-[(2-chlorophenyl)methylidene]-6-(morpholine-4-carbonyl)-4H-1,4-benzoxazin-3-one
CID 46296703
(2Z)-N-[(2-methoxyphenyl)methyl]-2-[(2-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 46296631
2-[(2-chlorophenyl)methylidene]-4H-1,4-benzoxazin-3-one
CID 71363831

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(2-chlorophenyl)methylidene]-3-oxo-N-[(2R)-2-phenylpropyl]-4H-1,4-benzoxazine-6-carboxamide?
The IUPAC name of (2E)-2-[(2-chlorophenyl)methylidene]-3-oxo-N-[(2R)-2-phenylpropyl]-4H-1,4-benzoxazine-6-carboxamide (CID 92867447) is (2E)-2-[(2-chlorophenyl)methylidene]-3-oxo-N-[(2R)-2-phenylpropyl]-4H-1,4-benzoxazine-6-carboxamide.
What is the SMILES notation for (2E)-2-[(2-chlorophenyl)methylidene]-3-oxo-N-[(2R)-2-phenylpropyl]-4H-1,4-benzoxazine-6-carboxamide?
The canonical SMILES for (2E)-2-[(2-chlorophenyl)methylidene]-3-oxo-N-[(2R)-2-phenylpropyl]-4H-1,4-benzoxazine-6-carboxamide is C[C@@H](CNC(=O)c1ccc2c(c1)NC(=O)/C(=C\c1ccccc1Cl)O2)c1ccccc1.
What is the InChIKey of (2E)-2-[(2-chlorophenyl)methylidene]-3-oxo-N-[(2R)-2-phenylpropyl]-4H-1,4-benzoxazine-6-carboxamide?
The InChIKey is HPHSURMAJCVIJG-YQCVNYCESA-N. The full InChI is InChI=1S/C25H21ClN2O3/c1-16(17-7-3-2-4-8-17)15-27-24(29)19-11-12-22-21(13-19)28-25(30)23(31-22)14-18-9-5-6-10-20(18)26/h2-14,16H,15H2,1H3,(H,27,29)(H,28,30)/b23-14+/t16-/m0/s1.
What are the key properties of (2E)-2-[(2-chlorophenyl)methylidene]-3-oxo-N-[(2R)-2-phenylpropyl]-4H-1,4-benzoxazine-6-carboxamide?
(2E)-2-[(2-chlorophenyl)methylidene]-3-oxo-N-[(2R)-2-phenylpropyl]-4H-1,4-benzoxazine-6-carboxamide has a molecular weight of 432.91 g/mol, XLogP of 5.25, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(2-chlorophenyl)methylidene]-3-oxo-N-[(2R)-2-phenylpropyl]-4H-1,4-benzoxazine-6-carboxamide is sourced from PubChem (CID 92867447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).