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

C14H15F2NO2 — CID 135382479

IUPAC(3,3-difluorocyclobutyl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
SMILESO=C(C1CC(F)(F)C1)N1CCOc2ccccc2C1
InChIInChI=1S/C14H15F2NO2/c15-14(16)7-11(8-14)13(18)17-5-6-19-12-4-2-1-3-10(12)9-17/h1-4,11H,5-9H2
InChIKeyXMBIXFJAXJVWKY-UHFFFAOYSA-N
MW267.27 g/mol
LogP2.45
Rot. Bonds1

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

(3,3-difluorocyclobutyl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone (PubChem CID 135382479) has the molecular formula C14H15F2NO2 and a molecular weight of 267.27 g/mol. Its IUPAC name is (3,3-difluorocyclobutyl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone.

Molecular Properties

Compound Name(3,3-difluorocyclobutyl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
PubChem CID135382479
Molecular FormulaC14H15F2NO2
Molecular Weight267.27 g/mol
Exact Mass267.11
IUPAC Name(3,3-difluorocyclobutyl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
SMILESO=C(C1CC(F)(F)C1)N1CCOc2ccccc2C1
InChIInChI=1S/C14H15F2NO2/c15-14(16)7-11(8-14)13(18)17-5-6-19-12-4-2-1-3-10(12)9-17/h1-4,11H,5-9H2
InChIKeyXMBIXFJAXJVWKY-UHFFFAOYSA-N
XLogP2.45
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.27
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3,3-difluorocyclobutyl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone?
The IUPAC name of (3,3-difluorocyclobutyl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone (CID 135382479) is (3,3-difluorocyclobutyl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone.
What is the SMILES notation for (3,3-difluorocyclobutyl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone?
The canonical SMILES for (3,3-difluorocyclobutyl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone is O=C(C1CC(F)(F)C1)N1CCOc2ccccc2C1.
What is the InChIKey of (3,3-difluorocyclobutyl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone?
The InChIKey is XMBIXFJAXJVWKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F2NO2/c15-14(16)7-11(8-14)13(18)17-5-6-19-12-4-2-1-3-10(12)9-17/h1-4,11H,5-9H2.
What are the key properties of (3,3-difluorocyclobutyl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone?
(3,3-difluorocyclobutyl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone has a molecular weight of 267.27 g/mol, XLogP of 2.45, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-difluorocyclobutyl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone is sourced from PubChem (CID 135382479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).