4-benzyl-5-bromo-3-oxo-N-(4-phenylmethoxyphenyl)-1,4-benzoxazine-7-carboxamide

C29H23BrN2O4 — CID 139779665

IUPAC4-benzyl-5-bromo-3-oxo-N-(4-phenylmethoxyphenyl)-1,4-benzoxazine-7-carboxamide
SMILESO=C(Nc1ccc(OCc2ccccc2)cc1)c1cc(Br)c2c(c1)OCC(=O)N2Cc1ccccc1
InChIInChI=1S/C29H23BrN2O4/c30-25-15-22(16-26-28(25)32(27(33)19-36-26)17-20-7-3-1-4-8-20)29(34)31-23-11-13-24(14-12-23)35-18-21-9-5-2-6-10-21/h1-16H,17-19H2,(H,31,34)
InChIKeyKAKOFWLLJTZKGT-UHFFFAOYSA-N
MW543.42 g/mol
LogP6.21
Rot. Bonds7

About 4-benzyl-5-bromo-3-oxo-N-(4-phenylmethoxyphenyl)-1,4-benzoxazine-7-carboxamide

4-benzyl-5-bromo-3-oxo-N-(4-phenylmethoxyphenyl)-1,4-benzoxazine-7-carboxamide (PubChem CID 139779665) has the molecular formula C29H23BrN2O4 and a molecular weight of 543.42 g/mol. Its IUPAC name is 4-benzyl-5-bromo-3-oxo-N-(4-phenylmethoxyphenyl)-1,4-benzoxazine-7-carboxamide.

Molecular Properties

Compound Name4-benzyl-5-bromo-3-oxo-N-(4-phenylmethoxyphenyl)-1,4-benzoxazine-7-carboxamide
PubChem CID139779665
Molecular FormulaC29H23BrN2O4
Molecular Weight543.42 g/mol
Exact Mass542.08
IUPAC Name4-benzyl-5-bromo-3-oxo-N-(4-phenylmethoxyphenyl)-1,4-benzoxazine-7-carboxamide
SMILESO=C(Nc1ccc(OCc2ccccc2)cc1)c1cc(Br)c2c(c1)OCC(=O)N2Cc1ccccc1
InChIInChI=1S/C29H23BrN2O4/c30-25-15-22(16-26-28(25)32(27(33)19-36-26)17-20-7-3-1-4-8-20)29(34)31-23-11-13-24(14-12-23)35-18-21-9-5-2-6-10-21/h1-16H,17-19H2,(H,31,34)
InChIKeyKAKOFWLLJTZKGT-UHFFFAOYSA-N
XLogP6.21
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.42
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(4-nitrophenyl)methyl]-3-oxo-N-(4-phenylmethoxyphenyl)-1,4-benzoxazine-7-carboxamide
CID 139779669
N-(4-phenylmethoxyphenyl)-1,3-benzodioxole-5-carboxamide
CID 777218
4-benzyl-N-(4-methylphenyl)-3-oxo-1,4-benzoxazine-6-carboxamide
CID 53023806
3,5-dimethoxy-N-(4-phenylmethoxyphenyl)benzamide
CID 2791610
4-benzyl-3-oxo-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]-1,4-benzoxazine-7-carboxamide
CID 139779674
3,5-dimethoxy-4-phenylmethoxy-N-(4-phenylmethoxyphenyl)benzamide
CID 139779676
[1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] 2-(3-oxo-1,4-benzoxazin-4-yl)acetate
CID 55321705
N-[4-(phenoxymethyl)phenyl]benzamide
CID 141092226
3-[(4-bromophenyl)methyl]-4-oxo-N-(4-phenylmethoxyphenyl)quinazoline-7-carboxamide
CID 139779531
5-bromo-2-chloro-N-(4-phenylmethoxyphenyl)benzamide
CID 2953641
(4-benzamidophenyl) 2-(3-oxo-1,4-benzoxazin-4-yl)acetate
CID 26698654
N-[4-(2-methylpropoxy)phenyl]-4-phenylmethoxybenzamide
CID 4958406

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-5-bromo-3-oxo-N-(4-phenylmethoxyphenyl)-1,4-benzoxazine-7-carboxamide?
The IUPAC name of 4-benzyl-5-bromo-3-oxo-N-(4-phenylmethoxyphenyl)-1,4-benzoxazine-7-carboxamide (CID 139779665) is 4-benzyl-5-bromo-3-oxo-N-(4-phenylmethoxyphenyl)-1,4-benzoxazine-7-carboxamide.
What is the SMILES notation for 4-benzyl-5-bromo-3-oxo-N-(4-phenylmethoxyphenyl)-1,4-benzoxazine-7-carboxamide?
The canonical SMILES for 4-benzyl-5-bromo-3-oxo-N-(4-phenylmethoxyphenyl)-1,4-benzoxazine-7-carboxamide is O=C(Nc1ccc(OCc2ccccc2)cc1)c1cc(Br)c2c(c1)OCC(=O)N2Cc1ccccc1.
What is the InChIKey of 4-benzyl-5-bromo-3-oxo-N-(4-phenylmethoxyphenyl)-1,4-benzoxazine-7-carboxamide?
The InChIKey is KAKOFWLLJTZKGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23BrN2O4/c30-25-15-22(16-26-28(25)32(27(33)19-36-26)17-20-7-3-1-4-8-20)29(34)31-23-11-13-24(14-12-23)35-18-21-9-5-2-6-10-21/h1-16H,17-19H2,(H,31,34).
What are the key properties of 4-benzyl-5-bromo-3-oxo-N-(4-phenylmethoxyphenyl)-1,4-benzoxazine-7-carboxamide?
4-benzyl-5-bromo-3-oxo-N-(4-phenylmethoxyphenyl)-1,4-benzoxazine-7-carboxamide has a molecular weight of 543.42 g/mol, XLogP of 6.21, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-5-bromo-3-oxo-N-(4-phenylmethoxyphenyl)-1,4-benzoxazine-7-carboxamide is sourced from PubChem (CID 139779665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).