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'}

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Related Compounds

N-(4-acetyl-2,3-dihydro-1,4-benzoxazin-7-yl)-2-bromobenzamide
CID 110639876
N-(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-bromobenzamide
CID 110639759
2-chloro-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)benzamide
CID 110639571
2,6-dibromo-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)benzamide
CID 167856806
4-methyl-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)benzamide
CID 110412576
3-methyl-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)benzamide
CID 110412575
2-bromo-N-(3-bromo-4-morpholin-4-ylphenyl)benzamide
CID 17220671
3,4-dimethyl-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)benzamide
CID 110412589
N-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)pyridine-2-carboxamide
CID 110744724
2-methyl-N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)benzamide
CID 40957925
3-fluoro-5-formyl-4-hydroxy-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)benzamide
CID 155143635
N-[(3-bromophenyl)carbamoyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-7-carboxamide
CID 22647718

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).