7-bromo-4-[(4-iodophenyl)methyl]-6-methoxy-1,4-benzoxazin-3-one

C16H13BrINO3 — CID 135217687

IUPAC7-bromo-4-[(4-iodophenyl)methyl]-6-methoxy-1,4-benzoxazin-3-one
SMILESCOc1cc2c(cc1Br)OCC(=O)N2Cc1ccc(I)cc1
InChIInChI=1S/C16H13BrINO3/c1-21-14-7-13-15(6-12(14)17)22-9-16(20)19(13)8-10-2-4-11(18)5-3-10/h2-7H,8-9H2,1H3
InChIKeyKOZDTFOVEOLBKG-UHFFFAOYSA-N
MW474.09 g/mol
LogP3.99
Rot. Bonds3

About 7-bromo-4-[(4-iodophenyl)methyl]-6-methoxy-1,4-benzoxazin-3-one

7-bromo-4-[(4-iodophenyl)methyl]-6-methoxy-1,4-benzoxazin-3-one (PubChem CID 135217687) has the molecular formula C16H13BrINO3 and a molecular weight of 474.09 g/mol. Its IUPAC name is 7-bromo-4-[(4-iodophenyl)methyl]-6-methoxy-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-bromo-4-[(4-iodophenyl)methyl]-6-methoxy-1,4-benzoxazin-3-one
PubChem CID135217687
Molecular FormulaC16H13BrINO3
Molecular Weight474.09 g/mol
Exact Mass472.91
IUPAC Name7-bromo-4-[(4-iodophenyl)methyl]-6-methoxy-1,4-benzoxazin-3-one
SMILESCOc1cc2c(cc1Br)OCC(=O)N2Cc1ccc(I)cc1
InChIInChI=1S/C16H13BrINO3/c1-21-14-7-13-15(6-12(14)17)22-9-16(20)19(13)8-10-2-4-11(18)5-3-10/h2-7H,8-9H2,1H3
InChIKeyKOZDTFOVEOLBKG-UHFFFAOYSA-N
XLogP3.99
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.09
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-ethylphenyl)methyl]-6-iodo-1,4-benzoxazin-3-one
CID 79782665
7-(2,4-dimethylazet-3-yl)-6-methoxy-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-3-one;ethane
CID 144883701
1-[(3-bromo-4-methoxyphenyl)methyl]-5-iodo-3H-indol-2-one
CID 79783159
4-[(3,5-dimethylphenyl)methyl]-7-iodo-1,4-benzoxazin-3-one
CID 79782456
4-[(4-methoxyphenyl)methyl]-1,4-benzoxazin-3-one
CID 1431724
4-[(3-chloro-4-fluorophenyl)methyl]-6-iodo-1,4-benzoxazin-3-one
CID 103042239
methyl 4-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzoxazine-6-carboxylate
CID 126645833
6-amino-4-[(4-aminophenyl)methyl]-1,4-benzoxazin-3-one
CID 115212371
4-benzyl-6-bromo-1,4-benzoxazin-3-one
CID 68733662
4-[(4-methoxyphenyl)methyl]-N-methyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 147148342
4-[(4-fluorophenyl)methyl]-8-methoxy-3-oxo-1,4-benzoxazine-6-carbaldehyde
CID 94761459
7-amino-4-[(2-methoxyphenyl)methyl]-1,4-benzoxazin-3-one
CID 62987889

Frequently Asked Questions

What is the IUPAC name of 7-bromo-4-[(4-iodophenyl)methyl]-6-methoxy-1,4-benzoxazin-3-one?
The IUPAC name of 7-bromo-4-[(4-iodophenyl)methyl]-6-methoxy-1,4-benzoxazin-3-one (CID 135217687) is 7-bromo-4-[(4-iodophenyl)methyl]-6-methoxy-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-bromo-4-[(4-iodophenyl)methyl]-6-methoxy-1,4-benzoxazin-3-one?
The canonical SMILES for 7-bromo-4-[(4-iodophenyl)methyl]-6-methoxy-1,4-benzoxazin-3-one is COc1cc2c(cc1Br)OCC(=O)N2Cc1ccc(I)cc1.
What is the InChIKey of 7-bromo-4-[(4-iodophenyl)methyl]-6-methoxy-1,4-benzoxazin-3-one?
The InChIKey is KOZDTFOVEOLBKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrINO3/c1-21-14-7-13-15(6-12(14)17)22-9-16(20)19(13)8-10-2-4-11(18)5-3-10/h2-7H,8-9H2,1H3.
What are the key properties of 7-bromo-4-[(4-iodophenyl)methyl]-6-methoxy-1,4-benzoxazin-3-one?
7-bromo-4-[(4-iodophenyl)methyl]-6-methoxy-1,4-benzoxazin-3-one has a molecular weight of 474.09 g/mol, XLogP of 3.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-4-[(4-iodophenyl)methyl]-6-methoxy-1,4-benzoxazin-3-one is sourced from PubChem (CID 135217687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).