(3-bromo-2-pyridinyl)-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)methanone

C15H13BrN2O2 — CID 107519275

IUPAC(3-bromo-2-pyridinyl)-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)methanone
SMILESO=C(c1ncccc1Br)N1CCCOc2ccccc21
InChIInChI=1S/C15H13BrN2O2/c16-11-5-3-8-17-14(11)15(19)18-9-4-10-20-13-7-2-1-6-12(13)18/h1-3,5-8H,4,9-10H2
InChIKeyIQAXKFLOUDMYNW-UHFFFAOYSA-N
MW333.19 g/mol
LogP3.27
Rot. Bonds1

About (3-bromo-2-pyridinyl)-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)methanone

(3-bromo-2-pyridinyl)-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)methanone (PubChem CID 107519275) has the molecular formula C15H13BrN2O2 and a molecular weight of 333.19 g/mol. Its IUPAC name is (3-bromo-2-pyridinyl)-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)methanone.

Molecular Properties

Compound Name(3-bromo-2-pyridinyl)-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)methanone
PubChem CID107519275
Molecular FormulaC15H13BrN2O2
Molecular Weight333.19 g/mol
Exact Mass332.02
IUPAC Name(3-bromo-2-pyridinyl)-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)methanone
SMILESO=C(c1ncccc1Br)N1CCCOc2ccccc21
InChIInChI=1S/C15H13BrN2O2/c16-11-5-3-8-17-14(11)15(19)18-9-4-10-20-13-7-2-1-6-12(13)18/h1-3,5-8H,4,9-10H2
InChIKeyIQAXKFLOUDMYNW-UHFFFAOYSA-N
XLogP3.27
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.19
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3-bromo-2-pyridinyl)-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)methanone?
The IUPAC name of (3-bromo-2-pyridinyl)-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)methanone (CID 107519275) is (3-bromo-2-pyridinyl)-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)methanone.
What is the SMILES notation for (3-bromo-2-pyridinyl)-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)methanone?
The canonical SMILES for (3-bromo-2-pyridinyl)-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)methanone is O=C(c1ncccc1Br)N1CCCOc2ccccc21.
What is the InChIKey of (3-bromo-2-pyridinyl)-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)methanone?
The InChIKey is IQAXKFLOUDMYNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2O2/c16-11-5-3-8-17-14(11)15(19)18-9-4-10-20-13-7-2-1-6-12(13)18/h1-3,5-8H,4,9-10H2.
What are the key properties of (3-bromo-2-pyridinyl)-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)methanone?
(3-bromo-2-pyridinyl)-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)methanone has a molecular weight of 333.19 g/mol, XLogP of 3.27, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-2-pyridinyl)-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)methanone is sourced from PubChem (CID 107519275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).