2-bromo-1-(3-cyclopropyl-7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone

C14H15BrFNO2 — CID 146204992

IUPAC2-bromo-1-(3-cyclopropyl-7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone
SMILESO=C(CBr)N1Cc2cc(F)ccc2OCC1C1CC1
InChIInChI=1S/C14H15BrFNO2/c15-6-14(18)17-7-10-5-11(16)3-4-13(10)19-8-12(17)9-1-2-9/h3-5,9,12H,1-2,6-8H2
InChIKeyXJPHJBDRRJOCNB-UHFFFAOYSA-N
MW328.18 g/mol
LogP2.72
Rot. Bonds2

About 2-bromo-1-(3-cyclopropyl-7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone

2-bromo-1-(3-cyclopropyl-7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone (PubChem CID 146204992) has the molecular formula C14H15BrFNO2 and a molecular weight of 328.18 g/mol. Its IUPAC name is 2-bromo-1-(3-cyclopropyl-7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone.

Molecular Properties

Compound Name2-bromo-1-(3-cyclopropyl-7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone
PubChem CID146204992
Molecular FormulaC14H15BrFNO2
Molecular Weight328.18 g/mol
Exact Mass327.03
IUPAC Name2-bromo-1-(3-cyclopropyl-7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone
SMILESO=C(CBr)N1Cc2cc(F)ccc2OCC1C1CC1
InChIInChI=1S/C14H15BrFNO2/c15-6-14(18)17-7-10-5-11(16)3-4-13(10)19-8-12(17)9-1-2-9/h3-5,9,12H,1-2,6-8H2
InChIKeyXJPHJBDRRJOCNB-UHFFFAOYSA-N
XLogP2.72
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.18
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(3-cyclopropyl-7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone?
The IUPAC name of 2-bromo-1-(3-cyclopropyl-7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone (CID 146204992) is 2-bromo-1-(3-cyclopropyl-7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone.
What is the SMILES notation for 2-bromo-1-(3-cyclopropyl-7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone?
The canonical SMILES for 2-bromo-1-(3-cyclopropyl-7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone is O=C(CBr)N1Cc2cc(F)ccc2OCC1C1CC1.
What is the InChIKey of 2-bromo-1-(3-cyclopropyl-7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone?
The InChIKey is XJPHJBDRRJOCNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrFNO2/c15-6-14(18)17-7-10-5-11(16)3-4-13(10)19-8-12(17)9-1-2-9/h3-5,9,12H,1-2,6-8H2.
What are the key properties of 2-bromo-1-(3-cyclopropyl-7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone?
2-bromo-1-(3-cyclopropyl-7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone has a molecular weight of 328.18 g/mol, XLogP of 2.72, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(3-cyclopropyl-7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone is sourced from PubChem (CID 146204992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).