2-bromo-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)benzamide

C16H15BrN2O2 — CID 110412580

IUPAC2-bromo-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)benzamide
SMILESCN1CCOc2cc(NC(=O)c3ccccc3Br)ccc21
InChIInChI=1S/C16H15BrN2O2/c1-19-8-9-21-15-10-11(6-7-14(15)19)18-16(20)12-4-2-3-5-13(12)17/h2-7,10H,8-9H2,1H3,(H,18,20)
InChIKeyARZJVOMQTXETQM-UHFFFAOYSA-N
MW347.21 g/mol
LogP3.53
Rot. Bonds2

About 2-bromo-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)benzamide

2-bromo-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)benzamide (PubChem CID 110412580) has the molecular formula C16H15BrN2O2 and a molecular weight of 347.21 g/mol. Its IUPAC name is 2-bromo-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)benzamide.

Molecular Properties

Compound Name2-bromo-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)benzamide
PubChem CID110412580
Molecular FormulaC16H15BrN2O2
Molecular Weight347.21 g/mol
Exact Mass346.03
IUPAC Name2-bromo-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)benzamide
SMILESCN1CCOc2cc(NC(=O)c3ccccc3Br)ccc21
InChIInChI=1S/C16H15BrN2O2/c1-19-8-9-21-15-10-11(6-7-14(15)19)18-16(20)12-4-2-3-5-13(12)17/h2-7,10H,8-9H2,1H3,(H,18,20)
InChIKeyARZJVOMQTXETQM-UHFFFAOYSA-N
XLogP3.53
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.21
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 2-bromo-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)benzamide?
The IUPAC name of 2-bromo-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)benzamide (CID 110412580) is 2-bromo-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)benzamide.
What is the SMILES notation for 2-bromo-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)benzamide?
The canonical SMILES for 2-bromo-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)benzamide is CN1CCOc2cc(NC(=O)c3ccccc3Br)ccc21.
What is the InChIKey of 2-bromo-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)benzamide?
The InChIKey is ARZJVOMQTXETQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O2/c1-19-8-9-21-15-10-11(6-7-14(15)19)18-16(20)12-4-2-3-5-13(12)17/h2-7,10H,8-9H2,1H3,(H,18,20).
What are the key properties of 2-bromo-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)benzamide?
2-bromo-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)benzamide has a molecular weight of 347.21 g/mol, XLogP of 3.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)benzamide is sourced from PubChem (CID 110412580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).