2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]acetamide

C16H15BrN4O4 — CID 55892124

IUPAC2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]acetamide
SMILESO=C(CN1C(=O)COc2cc(Br)ccc21)NCc1nc(C2CC2)no1
InChIInChI=1S/C16H15BrN4O4/c17-10-3-4-11-12(5-10)24-8-15(23)21(11)7-13(22)18-6-14-19-16(20-25-14)9-1-2-9/h3-5,9H,1-2,6-8H2,(H,18,22)
InChIKeyFSTPFMVGOSJMHH-UHFFFAOYSA-N
MW407.22 g/mol
LogP1.75
Rot. Bonds5

About 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]acetamide

2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]acetamide (PubChem CID 55892124) has the molecular formula C16H15BrN4O4 and a molecular weight of 407.22 g/mol. Its IUPAC name is 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]acetamide.

Molecular Properties

Compound Name2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]acetamide
PubChem CID55892124
Molecular FormulaC16H15BrN4O4
Molecular Weight407.22 g/mol
Exact Mass406.03
IUPAC Name2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]acetamide
SMILESO=C(CN1C(=O)COc2cc(Br)ccc21)NCc1nc(C2CC2)no1
InChIInChI=1S/C16H15BrN4O4/c17-10-3-4-11-12(5-10)24-8-15(23)21(11)7-13(22)18-6-14-19-16(20-25-14)9-1-2-9/h3-5,9H,1-2,6-8H2,(H,18,22)
InChIKeyFSTPFMVGOSJMHH-UHFFFAOYSA-N
XLogP1.75
TPSA97.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.22
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 55892252
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2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(methylamino)ethyl]acetamide
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CID 38952079
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CID 119220106
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CID 46473889
N-(2-adamantyl)-2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 78872494
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-piperazin-1-ylethyl)acetamide;hydrochloride
CID 119447411
2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[(2S)-2-hydroxy-2-(4-methoxyphenyl)ethyl]acetamide
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Frequently Asked Questions

What is the IUPAC name of 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]acetamide?
The IUPAC name of 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]acetamide (CID 55892124) is 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]acetamide.
What is the SMILES notation for 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]acetamide?
The canonical SMILES for 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]acetamide is O=C(CN1C(=O)COc2cc(Br)ccc21)NCc1nc(C2CC2)no1.
What is the InChIKey of 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]acetamide?
The InChIKey is FSTPFMVGOSJMHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN4O4/c17-10-3-4-11-12(5-10)24-8-15(23)21(11)7-13(22)18-6-14-19-16(20-25-14)9-1-2-9/h3-5,9H,1-2,6-8H2,(H,18,22).
What are the key properties of 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]acetamide?
2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]acetamide has a molecular weight of 407.22 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]acetamide is sourced from PubChem (CID 55892124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).