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

C24H19ClN2O3 — CID 92867443

IUPAC(2Z)-2-[(2-chlorophenyl)methylidene]-3-oxo-N-[(1R)-1-phenylethyl]-4H-1,4-benzoxazine-6-carboxamide
SMILESC[C@@H](NC(=O)c1ccc2c(c1)NC(=O)/C(=C/c1ccccc1Cl)O2)c1ccccc1
InChIInChI=1S/C24H19ClN2O3/c1-15(16-7-3-2-4-8-16)26-23(28)18-11-12-21-20(13-18)27-24(29)22(30-21)14-17-9-5-6-10-19(17)25/h2-15H,1H3,(H,26,28)(H,27,29)/b22-14-/t15-/m1/s1
InChIKeyDWTYIWSRJPSTDY-YZLQOSHFSA-N
MW418.88 g/mol
LogP5.20
Rot. Bonds4

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

(2Z)-2-[(2-chlorophenyl)methylidene]-3-oxo-N-[(1R)-1-phenylethyl]-4H-1,4-benzoxazine-6-carboxamide (PubChem CID 92867443) has the molecular formula C24H19ClN2O3 and a molecular weight of 418.88 g/mol. Its IUPAC name is (2Z)-2-[(2-chlorophenyl)methylidene]-3-oxo-N-[(1R)-1-phenylethyl]-4H-1,4-benzoxazine-6-carboxamide.

Molecular Properties

Compound Name(2Z)-2-[(2-chlorophenyl)methylidene]-3-oxo-N-[(1R)-1-phenylethyl]-4H-1,4-benzoxazine-6-carboxamide
PubChem CID92867443
Molecular FormulaC24H19ClN2O3
Molecular Weight418.88 g/mol
Exact Mass418.11
IUPAC Name(2Z)-2-[(2-chlorophenyl)methylidene]-3-oxo-N-[(1R)-1-phenylethyl]-4H-1,4-benzoxazine-6-carboxamide
SMILESC[C@@H](NC(=O)c1ccc2c(c1)NC(=O)/C(=C/c1ccccc1Cl)O2)c1ccccc1
InChIInChI=1S/C24H19ClN2O3/c1-15(16-7-3-2-4-8-16)26-23(28)18-11-12-21-20(13-18)27-24(29)22(30-21)14-17-9-5-6-10-19(17)25/h2-15H,1H3,(H,26,28)(H,27,29)/b22-14-/t15-/m1/s1
InChIKeyDWTYIWSRJPSTDY-YZLQOSHFSA-N
XLogP5.20
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.88
LogP ≤ 55.20
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-[(2R)-2-phenylpropyl]-4H-1,4-benzoxazine-6-carboxamide
CID 92867447
(2E)-2-[(2-chlorophenyl)methylidene]-3-oxo-N-(2-phenylpropyl)-4H-1,4-benzoxazine-6-carboxamide
CID 46296715
4-[(Z)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]-N-(1-phenylethyl)benzamide
CID 46373088
(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]-6-(pyrrolidine-1-carbonyl)-4H-1,4-benzoxazin-3-one
CID 46296693
(2E)-2-[(3-chlorophenyl)methylidene]-3-oxo-N-propan-2-yl-4H-1,4-benzoxazine-6-carboxamide
CID 46296790
(2Z)-2-[(2-chlorophenyl)methylidene]-6-(morpholine-4-carbonyl)-4H-1,4-benzoxazin-3-one
CID 46296703
(2Z)-2-[(4-chlorophenyl)methylidene]-3-oxo-N-(2-phenylpropyl)-4H-1,4-benzoxazine-6-carboxamide
CID 46296552
3-oxo-N-[(1S)-1-phenylethyl]-4H-1,4-benzoxazine-6-carboxamide
CID 59802754
(2Z)-2-[(2-chlorophenyl)methylidene]-6-(4-phenylpiperazine-1-carbonyl)-4H-1,4-benzoxazin-3-one
CID 46296691
2-[(2-chlorophenyl)methylidene]-4H-1,4-benzoxazin-3-one
CID 71363831
(2Z)-2-[(2-chlorophenyl)methylidene]-N-[(3-ethoxy-4-methoxyphenyl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 46296744

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(2-chlorophenyl)methylidene]-3-oxo-N-[(1R)-1-phenylethyl]-4H-1,4-benzoxazine-6-carboxamide?
The IUPAC name of (2Z)-2-[(2-chlorophenyl)methylidene]-3-oxo-N-[(1R)-1-phenylethyl]-4H-1,4-benzoxazine-6-carboxamide (CID 92867443) is (2Z)-2-[(2-chlorophenyl)methylidene]-3-oxo-N-[(1R)-1-phenylethyl]-4H-1,4-benzoxazine-6-carboxamide.
What is the SMILES notation for (2Z)-2-[(2-chlorophenyl)methylidene]-3-oxo-N-[(1R)-1-phenylethyl]-4H-1,4-benzoxazine-6-carboxamide?
The canonical SMILES for (2Z)-2-[(2-chlorophenyl)methylidene]-3-oxo-N-[(1R)-1-phenylethyl]-4H-1,4-benzoxazine-6-carboxamide is C[C@@H](NC(=O)c1ccc2c(c1)NC(=O)/C(=C/c1ccccc1Cl)O2)c1ccccc1.
What is the InChIKey of (2Z)-2-[(2-chlorophenyl)methylidene]-3-oxo-N-[(1R)-1-phenylethyl]-4H-1,4-benzoxazine-6-carboxamide?
The InChIKey is DWTYIWSRJPSTDY-YZLQOSHFSA-N. The full InChI is InChI=1S/C24H19ClN2O3/c1-15(16-7-3-2-4-8-16)26-23(28)18-11-12-21-20(13-18)27-24(29)22(30-21)14-17-9-5-6-10-19(17)25/h2-15H,1H3,(H,26,28)(H,27,29)/b22-14-/t15-/m1/s1.
What are the key properties of (2Z)-2-[(2-chlorophenyl)methylidene]-3-oxo-N-[(1R)-1-phenylethyl]-4H-1,4-benzoxazine-6-carboxamide?
(2Z)-2-[(2-chlorophenyl)methylidene]-3-oxo-N-[(1R)-1-phenylethyl]-4H-1,4-benzoxazine-6-carboxamide has a molecular weight of 418.88 g/mol, XLogP of 5.20, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(2-chlorophenyl)methylidene]-3-oxo-N-[(1R)-1-phenylethyl]-4H-1,4-benzoxazine-6-carboxamide is sourced from PubChem (CID 92867443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).