2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-ethyl-N-(4-fluorophenyl)acetamide

C18H16BrFN2O3 — CID 38967504

IUPAC2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-ethyl-N-(4-fluorophenyl)acetamide
SMILESCCN(C(=O)CN1C(=O)COc2cc(Br)ccc21)c1ccc(F)cc1
InChIInChI=1S/C18H16BrFN2O3/c1-2-21(14-6-4-13(20)5-7-14)17(23)10-22-15-8-3-12(19)9-16(15)25-11-18(22)24/h3-9H,2,10-11H2,1H3
InChIKeyBSNSWVCVTMLYEC-UHFFFAOYSA-N
MW407.24 g/mol
LogP3.37
Rot. Bonds4

About 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-ethyl-N-(4-fluorophenyl)acetamide

2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-ethyl-N-(4-fluorophenyl)acetamide (PubChem CID 38967504) has the molecular formula C18H16BrFN2O3 and a molecular weight of 407.24 g/mol. Its IUPAC name is 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-ethyl-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-ethyl-N-(4-fluorophenyl)acetamide
PubChem CID38967504
Molecular FormulaC18H16BrFN2O3
Molecular Weight407.24 g/mol
Exact Mass406.03
IUPAC Name2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-ethyl-N-(4-fluorophenyl)acetamide
SMILESCCN(C(=O)CN1C(=O)COc2cc(Br)ccc21)c1ccc(F)cc1
InChIInChI=1S/C18H16BrFN2O3/c1-2-21(14-6-4-13(20)5-7-14)17(23)10-22-15-8-3-12(19)9-16(15)25-11-18(22)24/h3-9H,2,10-11H2,1H3
InChIKeyBSNSWVCVTMLYEC-UHFFFAOYSA-N
XLogP3.37
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.24
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4H-Benzo[1,4]oxazin-3-one, 4-(2-morpholin-4-yl-2-oxoethyl)-
CID 758044
4-(2-Oxo-2-pyrrolidin-1-ylethyl)-1,4-benzoxazin-3-one
CID 940934
4-[2-(4-Bromophenoxy)acetyl]-1,2,3,4-tetrahydroquinoxalin-2-one
CID 2787080
2-Methyl-4-(2-oxo-2-piperidin-1-yl-ethyl)-4H-benzo[1,4]oxazin-3-one
CID 3224947
2-(2-Ethyl-3-oxo-2,3-dihydro-benzo[1,4]oxazin-4-yl)-N-(2-methoxy-phenyl)-acetamide
CID 653285
2-(2-Bromo-4-methylphenoxy)-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 1370228
2-(2-bromo-4-fluorophenoxy)-N-(2-morpholin-4-ylphenyl)acetamide
CID 2627522
4-[2-(2-Bromo-4-fluorophenoxy)acetyl]-1,3-dihydroquinoxalin-2-one
CID 2649350
N-[2-(4-acetyl-1-piperazinyl)phenyl]-2-(4-bromophenoxy)acetamide
CID 2983410
N-{3-[butyl(phenyl)amino]propyl}-2-(3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)acetamide
CID 3244847
2-(4-bromophenoxy)-N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]propanamide
CID 24978889
4-[3-[4-(2-Methoxyphenyl)piperazin-1-yl]propyl]-1,4-benzoxazin-3-one
CID 101007561

Frequently Asked Questions

What is the IUPAC name of 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-ethyl-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-ethyl-N-(4-fluorophenyl)acetamide (CID 38967504) is 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-ethyl-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-ethyl-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-ethyl-N-(4-fluorophenyl)acetamide is CCN(C(=O)CN1C(=O)COc2cc(Br)ccc21)c1ccc(F)cc1.
What is the InChIKey of 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-ethyl-N-(4-fluorophenyl)acetamide?
The InChIKey is BSNSWVCVTMLYEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrFN2O3/c1-2-21(14-6-4-13(20)5-7-14)17(23)10-22-15-8-3-12(19)9-16(15)25-11-18(22)24/h3-9H,2,10-11H2,1H3.
What are the key properties of 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-ethyl-N-(4-fluorophenyl)acetamide?
2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-ethyl-N-(4-fluorophenyl)acetamide has a molecular weight of 407.24 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-ethyl-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 38967504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).