2-[(2Z)-2-[(3-bromo-4-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-cyclohexylacetamide

C24H25BrN2O4 — CID 46373441

IUPAC2-[(2Z)-2-[(3-bromo-4-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-cyclohexylacetamide
SMILESCOc1ccc(/C=C2\Oc3ccccc3N(CC(=O)NC3CCCCC3)C2=O)cc1Br
InChIInChI=1S/C24H25BrN2O4/c1-30-20-12-11-16(13-18(20)25)14-22-24(29)27(19-9-5-6-10-21(19)31-22)15-23(28)26-17-7-3-2-4-8-17/h5-6,9-14,17H,2-4,7-8,15H2,1H3,(H,26,28)/b22-14-
InChIKeyDNXYUGOAXHTYPN-HMAPJEAMSA-N
MW485.38 g/mol
LogP4.67
Rot. Bonds5

About 2-[(2Z)-2-[(3-bromo-4-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-cyclohexylacetamide

2-[(2Z)-2-[(3-bromo-4-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-cyclohexylacetamide (PubChem CID 46373441) has the molecular formula C24H25BrN2O4 and a molecular weight of 485.38 g/mol. Its IUPAC name is 2-[(2Z)-2-[(3-bromo-4-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-cyclohexylacetamide.

Molecular Properties

Compound Name2-[(2Z)-2-[(3-bromo-4-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-cyclohexylacetamide
PubChem CID46373441
Molecular FormulaC24H25BrN2O4
Molecular Weight485.38 g/mol
Exact Mass484.10
IUPAC Name2-[(2Z)-2-[(3-bromo-4-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-cyclohexylacetamide
SMILESCOc1ccc(/C=C2\Oc3ccccc3N(CC(=O)NC3CCCCC3)C2=O)cc1Br
InChIInChI=1S/C24H25BrN2O4/c1-30-20-12-11-16(13-18(20)25)14-22-24(29)27(19-9-5-6-10-21(19)31-22)15-23(28)26-17-7-3-2-4-8-17/h5-6,9-14,17H,2-4,7-8,15H2,1H3,(H,26,28)/b22-14-
InChIKeyDNXYUGOAXHTYPN-HMAPJEAMSA-N
XLogP4.67
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.38
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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Related Compounds

2-[(2E)-2-[(3-bromo-4-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-cyclopentylacetamide
CID 46250781
2-[(2E)-2-[(3-bromo-4-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]acetamide
CID 92715213
2-[(2Z)-2-[(3-bromo-4-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(3-propan-2-yloxypropyl)acetamide
CID 46373432
2-[(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-methylcyclohexyl)acetamide
CID 46250600
N-cyclopentyl-2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 46250655
2-[(2E)-2-[(2-bromophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(4-methylcyclohexyl)acetamide
CID 46373641
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[(2E)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 92657252
2-[(2E)-2-[(4-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 92697177
N-[(2-methoxyphenyl)methyl]-2-[(2Z)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 46373774
2-[(2E)-7-amino-3-oxo-2-(pyridin-2-ylmethylidene)-1,4-benzoxazin-4-yl]-N-cyclopentylacetamide
CID 28862526
2-[2-[(4-hydroxy-3-methoxy-5-methylphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetic acid
CID 150480058
2-[2-[(5-bromo-2-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetate
CID 5177746

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-[(3-bromo-4-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-cyclohexylacetamide?
The IUPAC name of 2-[(2Z)-2-[(3-bromo-4-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-cyclohexylacetamide (CID 46373441) is 2-[(2Z)-2-[(3-bromo-4-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-cyclohexylacetamide.
What is the SMILES notation for 2-[(2Z)-2-[(3-bromo-4-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-cyclohexylacetamide?
The canonical SMILES for 2-[(2Z)-2-[(3-bromo-4-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-cyclohexylacetamide is COc1ccc(/C=C2\Oc3ccccc3N(CC(=O)NC3CCCCC3)C2=O)cc1Br.
What is the InChIKey of 2-[(2Z)-2-[(3-bromo-4-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-cyclohexylacetamide?
The InChIKey is DNXYUGOAXHTYPN-HMAPJEAMSA-N. The full InChI is InChI=1S/C24H25BrN2O4/c1-30-20-12-11-16(13-18(20)25)14-22-24(29)27(19-9-5-6-10-21(19)31-22)15-23(28)26-17-7-3-2-4-8-17/h5-6,9-14,17H,2-4,7-8,15H2,1H3,(H,26,28)/b22-14-.
What are the key properties of 2-[(2Z)-2-[(3-bromo-4-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-cyclohexylacetamide?
2-[(2Z)-2-[(3-bromo-4-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-cyclohexylacetamide has a molecular weight of 485.38 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-2-[(3-bromo-4-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-cyclohexylacetamide is sourced from PubChem (CID 46373441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).