(2E)-N-[(2S)-1-[benzyl(methyl)amino]butan-2-yl]-2-[(4-chlorophenyl)methylidene]-3-oxo-4H-1,4-benzoxazine-6-carboxamide

C28H28ClN3O3 — CID 92867421

IUPAC(2E)-N-[(2S)-1-[benzyl(methyl)amino]butan-2-yl]-2-[(4-chlorophenyl)methylidene]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
SMILESCC[C@@H](CN(C)Cc1ccccc1)NC(=O)c1ccc2c(c1)NC(=O)/C(=C\c1ccc(Cl)cc1)O2
InChIInChI=1S/C28H28ClN3O3/c1-3-23(18-32(2)17-20-7-5-4-6-8-20)30-27(33)21-11-14-25-24(16-21)31-28(34)26(35-25)15-19-9-12-22(29)13-10-19/h4-16,23H,3,17-18H2,1-2H3,(H,30,33)(H,31,34)/b26-15+/t23-/m0/s1
InChIKeyWFSDQLVNKGOYFL-XQQQEEOESA-N
MW490.00 g/mol
LogP5.35
Rot. Bonds8

About (2E)-N-[(2S)-1-[benzyl(methyl)amino]butan-2-yl]-2-[(4-chlorophenyl)methylidene]-3-oxo-4H-1,4-benzoxazine-6-carboxamide

(2E)-N-[(2S)-1-[benzyl(methyl)amino]butan-2-yl]-2-[(4-chlorophenyl)methylidene]-3-oxo-4H-1,4-benzoxazine-6-carboxamide (PubChem CID 92867421) has the molecular formula C28H28ClN3O3 and a molecular weight of 490.00 g/mol. Its IUPAC name is (2E)-N-[(2S)-1-[benzyl(methyl)amino]butan-2-yl]-2-[(4-chlorophenyl)methylidene]-3-oxo-4H-1,4-benzoxazine-6-carboxamide.

Molecular Properties

Compound Name(2E)-N-[(2S)-1-[benzyl(methyl)amino]butan-2-yl]-2-[(4-chlorophenyl)methylidene]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
PubChem CID92867421
Molecular FormulaC28H28ClN3O3
Molecular Weight490.00 g/mol
Exact Mass489.18
IUPAC Name(2E)-N-[(2S)-1-[benzyl(methyl)amino]butan-2-yl]-2-[(4-chlorophenyl)methylidene]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
SMILESCC[C@@H](CN(C)Cc1ccccc1)NC(=O)c1ccc2c(c1)NC(=O)/C(=C\c1ccc(Cl)cc1)O2
InChIInChI=1S/C28H28ClN3O3/c1-3-23(18-32(2)17-20-7-5-4-6-8-20)30-27(33)21-11-14-25-24(16-21)31-28(34)26(35-25)15-19-9-12-22(29)13-10-19/h4-16,23H,3,17-18H2,1-2H3,(H,30,33)(H,31,34)/b26-15+/t23-/m0/s1
InChIKeyWFSDQLVNKGOYFL-XQQQEEOESA-N
XLogP5.35
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.00
LogP ≤ 55.35
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 (2E)-N-[(2S)-1-[benzyl(methyl)amino]butan-2-yl]-2-[(4-chlorophenyl)methylidene]-3-oxo-4H-1,4-benzoxazine-6-carboxamide?
The IUPAC name of (2E)-N-[(2S)-1-[benzyl(methyl)amino]butan-2-yl]-2-[(4-chlorophenyl)methylidene]-3-oxo-4H-1,4-benzoxazine-6-carboxamide (CID 92867421) is (2E)-N-[(2S)-1-[benzyl(methyl)amino]butan-2-yl]-2-[(4-chlorophenyl)methylidene]-3-oxo-4H-1,4-benzoxazine-6-carboxamide.
What is the SMILES notation for (2E)-N-[(2S)-1-[benzyl(methyl)amino]butan-2-yl]-2-[(4-chlorophenyl)methylidene]-3-oxo-4H-1,4-benzoxazine-6-carboxamide?
The canonical SMILES for (2E)-N-[(2S)-1-[benzyl(methyl)amino]butan-2-yl]-2-[(4-chlorophenyl)methylidene]-3-oxo-4H-1,4-benzoxazine-6-carboxamide is CC[C@@H](CN(C)Cc1ccccc1)NC(=O)c1ccc2c(c1)NC(=O)/C(=C\c1ccc(Cl)cc1)O2.
What is the InChIKey of (2E)-N-[(2S)-1-[benzyl(methyl)amino]butan-2-yl]-2-[(4-chlorophenyl)methylidene]-3-oxo-4H-1,4-benzoxazine-6-carboxamide?
The InChIKey is WFSDQLVNKGOYFL-XQQQEEOESA-N. The full InChI is InChI=1S/C28H28ClN3O3/c1-3-23(18-32(2)17-20-7-5-4-6-8-20)30-27(33)21-11-14-25-24(16-21)31-28(34)26(35-25)15-19-9-12-22(29)13-10-19/h4-16,23H,3,17-18H2,1-2H3,(H,30,33)(H,31,34)/b26-15+/t23-/m0/s1.
What are the key properties of (2E)-N-[(2S)-1-[benzyl(methyl)amino]butan-2-yl]-2-[(4-chlorophenyl)methylidene]-3-oxo-4H-1,4-benzoxazine-6-carboxamide?
(2E)-N-[(2S)-1-[benzyl(methyl)amino]butan-2-yl]-2-[(4-chlorophenyl)methylidene]-3-oxo-4H-1,4-benzoxazine-6-carboxamide has a molecular weight of 490.00 g/mol, XLogP of 5.35, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-[(2S)-1-[benzyl(methyl)amino]butan-2-yl]-2-[(4-chlorophenyl)methylidene]-3-oxo-4H-1,4-benzoxazine-6-carboxamide is sourced from PubChem (CID 92867421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).