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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Related Compounds

US11203600, Example 32
CID 142476029
US11203600, Example 33
CID 142475885
US11203600, Example 7
CID 142475914
US11203600, Example 21
CID 142475941
US11203600, Example 20
CID 142475967
US11203600, Example 18
CID 142475973
US11203600, Example 13
CID 142476014
US11203600, Example 68
CID 142476021
US11203600, Example 16
CID 142476101
US11203600, Example 15
CID 142476109
1-(2,3,4,5-Tetrahydro-1,4-benzoxazepin-4-yl)ethan-1-one
CID 18352685
US11203600, Example 36
CID 132377136

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).