2-[(2E)-2-[(2-bromophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(4-methylcyclohexyl)acetamide

C24H25BrN2O3 — CID 46373641

IUPAC2-[(2E)-2-[(2-bromophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(4-methylcyclohexyl)acetamide
SMILESCC1CCC(NC(=O)CN2C(=O)/C(=C\c3ccccc3Br)Oc3ccccc32)CC1
InChIInChI=1S/C24H25BrN2O3/c1-16-10-12-18(13-11-16)26-23(28)15-27-20-8-4-5-9-21(20)30-22(24(27)29)14-17-6-2-3-7-19(17)25/h2-9,14,16,18H,10-13,15H2,1H3,(H,26,28)/b22-14+
InChIKeySYMALRICMSNCPV-HYARGMPZSA-N
MW469.38 g/mol
LogP4.91
Rot. Bonds4

About 2-[(2E)-2-[(2-bromophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(4-methylcyclohexyl)acetamide

2-[(2E)-2-[(2-bromophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(4-methylcyclohexyl)acetamide (PubChem CID 46373641) has the molecular formula C24H25BrN2O3 and a molecular weight of 469.38 g/mol. Its IUPAC name is 2-[(2E)-2-[(2-bromophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(4-methylcyclohexyl)acetamide.

Molecular Properties

Compound Name2-[(2E)-2-[(2-bromophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(4-methylcyclohexyl)acetamide
PubChem CID46373641
Molecular FormulaC24H25BrN2O3
Molecular Weight469.38 g/mol
Exact Mass468.10
IUPAC Name2-[(2E)-2-[(2-bromophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(4-methylcyclohexyl)acetamide
SMILESCC1CCC(NC(=O)CN2C(=O)/C(=C\c3ccccc3Br)Oc3ccccc32)CC1
InChIInChI=1S/C24H25BrN2O3/c1-16-10-12-18(13-11-16)26-23(28)15-27-20-8-4-5-9-21(20)30-22(24(27)29)14-17-6-2-3-7-19(17)25/h2-9,14,16,18H,10-13,15H2,1H3,(H,26,28)/b22-14+
InChIKeySYMALRICMSNCPV-HYARGMPZSA-N
XLogP4.91
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.38
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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-(3-ethoxypropyl)acetamide
CID 46373586
2-[2-[(2-bromophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetate
CID 5178006
2-[(2E)-2-[(3-bromo-4-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-cyclopentylacetamide
CID 46250781
2-[(2Z)-2-[(3-bromo-4-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-cyclohexylacetamide
CID 46373441
2-[(2E)-2-[(2-bromophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide
CID 46373571
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 98663545
2-[(2E)-2-[(2-bromophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 46373574
4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-[(2-bromophenyl)methylidene]-1,4-benzoxazin-3-one
CID 3400945
4-[(Z)-[4-[(4-chlorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]-N-(4-methylcyclohexyl)benzamide
CID 46373751
N-cyclopropyl-2-(2-ethyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 3155025
N-cyclopropyl-2-[(2S)-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 757970

Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-2-[(2-bromophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(4-methylcyclohexyl)acetamide?
The IUPAC name of 2-[(2E)-2-[(2-bromophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(4-methylcyclohexyl)acetamide (CID 46373641) is 2-[(2E)-2-[(2-bromophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(4-methylcyclohexyl)acetamide.
What is the SMILES notation for 2-[(2E)-2-[(2-bromophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(4-methylcyclohexyl)acetamide?
The canonical SMILES for 2-[(2E)-2-[(2-bromophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(4-methylcyclohexyl)acetamide is CC1CCC(NC(=O)CN2C(=O)/C(=C\c3ccccc3Br)Oc3ccccc32)CC1.
What is the InChIKey of 2-[(2E)-2-[(2-bromophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(4-methylcyclohexyl)acetamide?
The InChIKey is SYMALRICMSNCPV-HYARGMPZSA-N. The full InChI is InChI=1S/C24H25BrN2O3/c1-16-10-12-18(13-11-16)26-23(28)15-27-20-8-4-5-9-21(20)30-22(24(27)29)14-17-6-2-3-7-19(17)25/h2-9,14,16,18H,10-13,15H2,1H3,(H,26,28)/b22-14+.
What are the key properties of 2-[(2E)-2-[(2-bromophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(4-methylcyclohexyl)acetamide?
2-[(2E)-2-[(2-bromophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(4-methylcyclohexyl)acetamide has a molecular weight of 469.38 g/mol, XLogP of 4.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-2-[(2-bromophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(4-methylcyclohexyl)acetamide is sourced from PubChem (CID 46373641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).