6-[[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]hexanoic acid

C16H19BrN2O5 — CID 119220106

IUPAC6-[[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]hexanoic acid
SMILESO=C(O)CCCCCNC(=O)CN1C(=O)COc2cc(Br)ccc21
InChIInChI=1S/C16H19BrN2O5/c17-11-5-6-12-13(8-11)24-10-15(21)19(12)9-14(20)18-7-3-1-2-4-16(22)23/h5-6,8H,1-4,7,9-10H2,(H,18,20)(H,22,23)
InChIKeyUCXJVIYILGPLBM-UHFFFAOYSA-N
MW399.24 g/mol
LogP1.94
Rot. Bonds8

About 6-[[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]hexanoic acid

6-[[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]hexanoic acid (PubChem CID 119220106) has the molecular formula C16H19BrN2O5 and a molecular weight of 399.24 g/mol. Its IUPAC name is 6-[[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-[[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]hexanoic acid
PubChem CID119220106
Molecular FormulaC16H19BrN2O5
Molecular Weight399.24 g/mol
Exact Mass398.05
IUPAC Name6-[[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]hexanoic acid
SMILESO=C(O)CCCCCNC(=O)CN1C(=O)COc2cc(Br)ccc21
InChIInChI=1S/C16H19BrN2O5/c17-11-5-6-12-13(8-11)24-10-15(21)19(12)9-14(20)18-7-3-1-2-4-16(22)23/h5-6,8H,1-4,7,9-10H2,(H,18,20)(H,22,23)
InChIKeyUCXJVIYILGPLBM-UHFFFAOYSA-N
XLogP1.94
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.24
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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-[2-(methylamino)ethyl]acetamide
CID 119502516
2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-(2-phenylethyl)acetamide
CID 38952079
2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-(2-piperazin-1-ylethyl)acetamide;hydrochloride
CID 119447411
N-benzyl-2-[[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]acetamide
CID 38983847
4-[[2-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]butanoic acid
CID 82033065
2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(2-phenylphenoxy)ethyl]acetamide
CID 60592083
2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]acetamide
CID 55803140
2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(4-propan-2-yloxyphenyl)ethyl]acetamide
CID 39466294
2-[7-(aminomethyl)-3-oxo-1,4-benzoxazin-4-yl]-N-butylacetamide
CID 82338764
2-(5-bromo-2-oxo-3H-indol-1-yl)-N-butylacetamide
CID 95922016
2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-(1-hydroxypropan-2-yl)acetamide
CID 78872400

Frequently Asked Questions

What is the IUPAC name of 6-[[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]hexanoic acid?
The IUPAC name of 6-[[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]hexanoic acid (CID 119220106) is 6-[[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]hexanoic acid.
What is the SMILES notation for 6-[[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]hexanoic acid?
The canonical SMILES for 6-[[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]hexanoic acid is O=C(O)CCCCCNC(=O)CN1C(=O)COc2cc(Br)ccc21.
What is the InChIKey of 6-[[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]hexanoic acid?
The InChIKey is UCXJVIYILGPLBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2O5/c17-11-5-6-12-13(8-11)24-10-15(21)19(12)9-14(20)18-7-3-1-2-4-16(22)23/h5-6,8H,1-4,7,9-10H2,(H,18,20)(H,22,23).
What are the key properties of 6-[[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]hexanoic acid?
6-[[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]hexanoic acid has a molecular weight of 399.24 g/mol, XLogP of 1.94, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]hexanoic acid is sourced from PubChem (CID 119220106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).