1-[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]piperidine-2-carboxylic acid

C16H17BrN2O5 — CID 119137730

IUPAC1-[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1C(=O)CN1C(=O)COc2cc(Br)ccc21
InChIInChI=1S/C16H17BrN2O5/c17-10-4-5-11-13(7-10)24-9-15(21)19(11)8-14(20)18-6-2-1-3-12(18)16(22)23/h4-5,7,12H,1-3,6,8-9H2,(H,22,23)
InChIKeyUVFOFNNTACCUOD-UHFFFAOYSA-N
MW397.23 g/mol
LogP1.64
Rot. Bonds3

About 1-[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]piperidine-2-carboxylic acid

1-[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]piperidine-2-carboxylic acid (PubChem CID 119137730) has the molecular formula C16H17BrN2O5 and a molecular weight of 397.23 g/mol. Its IUPAC name is 1-[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]piperidine-2-carboxylic acid
PubChem CID119137730
Molecular FormulaC16H17BrN2O5
Molecular Weight397.23 g/mol
Exact Mass396.03
IUPAC Name1-[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1C(=O)CN1C(=O)COc2cc(Br)ccc21
InChIInChI=1S/C16H17BrN2O5/c17-10-4-5-11-13(7-10)24-9-15(21)19(11)8-14(20)18-6-2-1-3-12(18)16(22)23/h4-5,7,12H,1-3,6,8-9H2,(H,22,23)
InChIKeyUVFOFNNTACCUOD-UHFFFAOYSA-N
XLogP1.64
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.23
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]piperidine-2-carboxylic acid with MolForge

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Related Compounds

4-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-7-bromo-1,4-benzoxazin-3-one
CID 51943726
7-bromo-4-[2-[2-(4-bromophenyl)pyrrolidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
CID 55898140
7-bromo-4-[2-[4-(3-cyclohexylpropanoyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
CID 55917101
cyclohexyl 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetate
CID 38952986
7-bromo-4-[2-[3-(methylaminomethyl)piperidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
CID 119397214
7-bromo-4-[2-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,4-benzoxazin-3-one
CID 86954449
7-bromo-4-[2-[4-(2-hydroxybenzoyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
CID 55850869
1-[2-(4-bromo-2-methylphenyl)acetyl]piperidine-2-carboxylic acid
CID 120514982
(2R)-1-(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)piperidine-2-carboxylic acid
CID 120537417
7-methyl-4-(2-oxo-2-piperidin-1-ylethyl)-1,4-benzoxazin-3-one
CID 3956945
2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-propylacetamide
CID 39043950
4-[3-[(3S)-3-aminopyrrolidin-1-yl]-3-oxopropyl]-7-bromo-1,4-benzoxazin-3-one
CID 119934161

Frequently Asked Questions

What is the IUPAC name of 1-[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]piperidine-2-carboxylic acid (CID 119137730) is 1-[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]piperidine-2-carboxylic acid is O=C(O)C1CCCCN1C(=O)CN1C(=O)COc2cc(Br)ccc21.
What is the InChIKey of 1-[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]piperidine-2-carboxylic acid?
The InChIKey is UVFOFNNTACCUOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O5/c17-10-4-5-11-13(7-10)24-9-15(21)19(11)8-14(20)18-6-2-1-3-12(18)16(22)23/h4-5,7,12H,1-3,6,8-9H2,(H,22,23).
What are the key properties of 1-[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]piperidine-2-carboxylic acid?
1-[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]piperidine-2-carboxylic acid has a molecular weight of 397.23 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 119137730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).