2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[(3-methoxy-4-propoxyphenyl)methyl]acetamide

C21H23BrN2O5 — CID 38981284

IUPAC2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[(3-methoxy-4-propoxyphenyl)methyl]acetamide
SMILESCCCOc1ccc(CNC(=O)CN2C(=O)COc3cc(Br)ccc32)cc1OC
InChIInChI=1S/C21H23BrN2O5/c1-3-8-28-17-7-4-14(9-19(17)27-2)11-23-20(25)12-24-16-6-5-15(22)10-18(16)29-13-21(24)26/h4-7,9-10H,3,8,11-13H2,1-2H3,(H,23,25)
InChIKeyMUTSNUGGYKCUKI-UHFFFAOYSA-N
MW463.33 g/mol
LogP3.29
Rot. Bonds8

About 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[(3-methoxy-4-propoxyphenyl)methyl]acetamide

2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[(3-methoxy-4-propoxyphenyl)methyl]acetamide (PubChem CID 38981284) has the molecular formula C21H23BrN2O5 and a molecular weight of 463.33 g/mol. Its IUPAC name is 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[(3-methoxy-4-propoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[(3-methoxy-4-propoxyphenyl)methyl]acetamide
PubChem CID38981284
Molecular FormulaC21H23BrN2O5
Molecular Weight463.33 g/mol
Exact Mass462.08
IUPAC Name2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[(3-methoxy-4-propoxyphenyl)methyl]acetamide
SMILESCCCOc1ccc(CNC(=O)CN2C(=O)COc3cc(Br)ccc32)cc1OC
InChIInChI=1S/C21H23BrN2O5/c1-3-8-28-17-7-4-14(9-19(17)27-2)11-23-20(25)12-24-16-6-5-15(22)10-18(16)29-13-21(24)26/h4-7,9-10H,3,8,11-13H2,1-2H3,(H,23,25)
InChIKeyMUTSNUGGYKCUKI-UHFFFAOYSA-N
XLogP3.29
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.33
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-propylacetamide
CID 39043950
N-benzyl-2-[[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]acetamide
CID 38983847
2-[[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-4,5-dimethoxy-N,N-dimethylbenzamide
CID 39464003
2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-(3-fluoro-4-methoxyphenyl)acetamide
CID 55796595
N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 33042223
2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(methylamino)ethyl]acetamide
CID 119502516
N-[(3,4-dimethoxyphenyl)methyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 17462579
2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(2-phenylphenoxy)ethyl]acetamide
CID 60592083
2-(4-bromo-2,6-dimethylphenoxy)-N-[(3-methoxy-4-propoxyphenyl)methyl]acetamide
CID 54776621
2-bromo-N-[(4-butoxy-3-methoxyphenyl)methyl]acetamide
CID 112547109
2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[(2S)-2-hydroxy-2-(4-methoxyphenyl)ethyl]acetamide
CID 52589597
2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]acetamide
CID 55687904

Frequently Asked Questions

What is the IUPAC name of 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[(3-methoxy-4-propoxyphenyl)methyl]acetamide?
The IUPAC name of 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[(3-methoxy-4-propoxyphenyl)methyl]acetamide (CID 38981284) is 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[(3-methoxy-4-propoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[(3-methoxy-4-propoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[(3-methoxy-4-propoxyphenyl)methyl]acetamide is CCCOc1ccc(CNC(=O)CN2C(=O)COc3cc(Br)ccc32)cc1OC.
What is the InChIKey of 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[(3-methoxy-4-propoxyphenyl)methyl]acetamide?
The InChIKey is MUTSNUGGYKCUKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN2O5/c1-3-8-28-17-7-4-14(9-19(17)27-2)11-23-20(25)12-24-16-6-5-15(22)10-18(16)29-13-21(24)26/h4-7,9-10H,3,8,11-13H2,1-2H3,(H,23,25).
What are the key properties of 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[(3-methoxy-4-propoxyphenyl)methyl]acetamide?
2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[(3-methoxy-4-propoxyphenyl)methyl]acetamide has a molecular weight of 463.33 g/mol, XLogP of 3.29, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[(3-methoxy-4-propoxyphenyl)methyl]acetamide is sourced from PubChem (CID 38981284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).