4-[(3-amino-5-bromophenyl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one

C16H15BrN2O2 — CID 103350208

IUPAC4-[(3-amino-5-bromophenyl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESNc1cc(Br)cc(CN2CCOc3ccccc3C2=O)c1
InChIInChI=1S/C16H15BrN2O2/c17-12-7-11(8-13(18)9-12)10-19-5-6-21-15-4-2-1-3-14(15)16(19)20/h1-4,7-9H,5-6,10,18H2
InChIKeyZVDJRGJYKYUJBQ-UHFFFAOYSA-N
MW347.21 g/mol
LogP3.07
Rot. Bonds2

About 4-[(3-amino-5-bromophenyl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one

4-[(3-amino-5-bromophenyl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one (PubChem CID 103350208) has the molecular formula C16H15BrN2O2 and a molecular weight of 347.21 g/mol. Its IUPAC name is 4-[(3-amino-5-bromophenyl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name4-[(3-amino-5-bromophenyl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
PubChem CID103350208
Molecular FormulaC16H15BrN2O2
Molecular Weight347.21 g/mol
Exact Mass346.03
IUPAC Name4-[(3-amino-5-bromophenyl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESNc1cc(Br)cc(CN2CCOc3ccccc3C2=O)c1
InChIInChI=1S/C16H15BrN2O2/c17-12-7-11(8-13(18)9-12)10-19-5-6-21-15-4-2-1-3-14(15)16(19)20/h1-4,7-9H,5-6,10,18H2
InChIKeyZVDJRGJYKYUJBQ-UHFFFAOYSA-N
XLogP3.07
TPSA55.56 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 ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[(3-amino-5-bromophenyl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one with MolForge

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

Launch Full Analysis

Related Compounds

3-[(3-amino-5-bromophenyl)methyl]-1,3-oxazolidin-2-one
CID 103350065
4-[(6-amino-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 104526015
4-[(2-chloro-4-pyridinyl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 104525329
4-[(3-bromothiophen-2-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 113422903
4-[[1-(bromomethyl)cyclopropyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 104525182
4-[[6-(methylamino)-3-pyridinyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 104526844
4-[2-(4-aminopyrazol-1-yl)ethyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 104525046
3-(5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)propanamide
CID 104526792
4-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 104525333
3-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)aniline
CID 119030808
2-chloro-3-(5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)propanenitrile
CID 104525972
4-(pyrrolidin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one
CID 113422832

Frequently Asked Questions

What is the IUPAC name of 4-[(3-amino-5-bromophenyl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The IUPAC name of 4-[(3-amino-5-bromophenyl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one (CID 103350208) is 4-[(3-amino-5-bromophenyl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one.
What is the SMILES notation for 4-[(3-amino-5-bromophenyl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The canonical SMILES for 4-[(3-amino-5-bromophenyl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one is Nc1cc(Br)cc(CN2CCOc3ccccc3C2=O)c1.
What is the InChIKey of 4-[(3-amino-5-bromophenyl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The InChIKey is ZVDJRGJYKYUJBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O2/c17-12-7-11(8-13(18)9-12)10-19-5-6-21-15-4-2-1-3-14(15)16(19)20/h1-4,7-9H,5-6,10,18H2.
What are the key properties of 4-[(3-amino-5-bromophenyl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
4-[(3-amino-5-bromophenyl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one has a molecular weight of 347.21 g/mol, XLogP of 3.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-amino-5-bromophenyl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one is sourced from PubChem (CID 103350208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).