2-[[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-2-(3,4-difluorophenyl)-N-methylacetamide

C19H16BrF2N3O4 — CID 55691286

IUPAC2-[[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-2-(3,4-difluorophenyl)-N-methylacetamide
SMILESCNC(=O)C(NC(=O)CN1C(=O)COc2cc(Br)ccc21)c1ccc(F)c(F)c1
InChIInChI=1S/C19H16BrF2N3O4/c1-23-19(28)18(10-2-4-12(21)13(22)6-10)24-16(26)8-25-14-5-3-11(20)7-15(14)29-9-17(25)27/h2-7,18H,8-9H2,1H3,(H,23,28)(H,24,26)
InChIKeyJYVWIEVINCHNRX-UHFFFAOYSA-N
MW468.25 g/mol
LogP2.06
Rot. Bonds5

About 2-[[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-2-(3,4-difluorophenyl)-N-methylacetamide

2-[[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-2-(3,4-difluorophenyl)-N-methylacetamide (PubChem CID 55691286) has the molecular formula C19H16BrF2N3O4 and a molecular weight of 468.25 g/mol. Its IUPAC name is 2-[[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-2-(3,4-difluorophenyl)-N-methylacetamide.

Molecular Properties

Compound Name2-[[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-2-(3,4-difluorophenyl)-N-methylacetamide
PubChem CID55691286
Molecular FormulaC19H16BrF2N3O4
Molecular Weight468.25 g/mol
Exact Mass467.03
IUPAC Name2-[[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-2-(3,4-difluorophenyl)-N-methylacetamide
SMILESCNC(=O)C(NC(=O)CN1C(=O)COc2cc(Br)ccc21)c1ccc(F)c(F)c1
InChIInChI=1S/C19H16BrF2N3O4/c1-23-19(28)18(10-2-4-12(21)13(22)6-10)24-16(26)8-25-14-5-3-11(20)7-15(14)29-9-17(25)27/h2-7,18H,8-9H2,1H3,(H,23,28)(H,24,26)
InChIKeyJYVWIEVINCHNRX-UHFFFAOYSA-N
XLogP2.06
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.25
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-2-(3,4-difluorophenyl)-N-methylacetamide with MolForge

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Related Compounds

2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-(1-hydroxypropan-2-yl)acetamide
CID 78872400
2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(methylamino)ethyl]acetamide
CID 119502516
2-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]-2-(3,4-difluorophenyl)-N-methylacetamide
CID 78834542
diethyl 2-[[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]propanedioate
CID 39403095
2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-(3-fluoro-4-methoxyphenyl)acetamide
CID 55796595
2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-propylacetamide
CID 39043950
2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[(2S)-2-hydroxy-2-(4-methoxyphenyl)ethyl]acetamide
CID 52589597
2-[[2-(6-bromonaphthalen-2-yl)oxyacetyl]amino]-2-(3,4-difluorophenyl)-N-methylacetamide
CID 55790872
2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-(1-thiophen-3-ylpropan-2-yl)acetamide
CID 55974456
2-(3,4-difluorophenyl)-N-methyl-2-[[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]amino]acetamide
CID 55483220
2-[[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]amino]-2-(3,4-difluorophenyl)-N-methylacetamide
CID 55790506
2-(7-amino-3-oxo-1,4-benzoxazin-4-yl)-N-methylacetamide
CID 62987008

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-2-(3,4-difluorophenyl)-N-methylacetamide?
The IUPAC name of 2-[[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-2-(3,4-difluorophenyl)-N-methylacetamide (CID 55691286) is 2-[[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-2-(3,4-difluorophenyl)-N-methylacetamide.
What is the SMILES notation for 2-[[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-2-(3,4-difluorophenyl)-N-methylacetamide?
The canonical SMILES for 2-[[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-2-(3,4-difluorophenyl)-N-methylacetamide is CNC(=O)C(NC(=O)CN1C(=O)COc2cc(Br)ccc21)c1ccc(F)c(F)c1.
What is the InChIKey of 2-[[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-2-(3,4-difluorophenyl)-N-methylacetamide?
The InChIKey is JYVWIEVINCHNRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrF2N3O4/c1-23-19(28)18(10-2-4-12(21)13(22)6-10)24-16(26)8-25-14-5-3-11(20)7-15(14)29-9-17(25)27/h2-7,18H,8-9H2,1H3,(H,23,28)(H,24,26).
What are the key properties of 2-[[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-2-(3,4-difluorophenyl)-N-methylacetamide?
2-[[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-2-(3,4-difluorophenyl)-N-methylacetamide has a molecular weight of 468.25 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-2-(3,4-difluorophenyl)-N-methylacetamide is sourced from PubChem (CID 55691286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).