7-(furan-2-carbonyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one

C14H11NO4 — CID 113422799

IUPAC7-(furan-2-carbonyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
SMILESO=C(c1ccc2c(c1)C(=O)NCCO2)c1ccco1
InChIInChI=1S/C14H11NO4/c16-13(12-2-1-6-18-12)9-3-4-11-10(8-9)14(17)15-5-7-19-11/h1-4,6,8H,5,7H2,(H,15,17)
InChIKeyCSHUQKFEDYVNLV-UHFFFAOYSA-N
MW257.25 g/mol
LogP1.63
Rot. Bonds2

About 7-(furan-2-carbonyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one

7-(furan-2-carbonyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one (PubChem CID 113422799) has the molecular formula C14H11NO4 and a molecular weight of 257.25 g/mol. Its IUPAC name is 7-(furan-2-carbonyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name7-(furan-2-carbonyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
PubChem CID113422799
Molecular FormulaC14H11NO4
Molecular Weight257.25 g/mol
Exact Mass257.07
IUPAC Name7-(furan-2-carbonyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
SMILESO=C(c1ccc2c(c1)C(=O)NCCO2)c1ccco1
InChIInChI=1S/C14H11NO4/c16-13(12-2-1-6-18-12)9-3-4-11-10(8-9)14(17)15-5-7-19-11/h1-4,6,8H,5,7H2,(H,15,17)
InChIKeyCSHUQKFEDYVNLV-UHFFFAOYSA-N
XLogP1.63
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

7-(5-bromofuran-2-carbonyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104525490
7-(2,5-dimethylfuran-3-carbonyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104525439
7-(bicyclo[3.1.0]hexane-6-carbonyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104525471
5-oxo-5-(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-7-yl)pentanoic acid
CID 104525537
7-(hydroxymethyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104526353
7-(oxane-2-carbonyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104525479
7-(3-methylpentanoyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 114874112
7-nitroso-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 118281440
7-(2-ethylhexanoyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104525497
2-chloro-N-(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-7-yl)acetamide
CID 166415004
7-(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-8-yl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 167925012
2-[2-amino-2-(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-7-yl)ethoxy]acetic acid
CID 104526044

Frequently Asked Questions

What is the IUPAC name of 7-(furan-2-carbonyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
The IUPAC name of 7-(furan-2-carbonyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one (CID 113422799) is 7-(furan-2-carbonyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one.
What is the SMILES notation for 7-(furan-2-carbonyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
The canonical SMILES for 7-(furan-2-carbonyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one is O=C(c1ccc2c(c1)C(=O)NCCO2)c1ccco1.
What is the InChIKey of 7-(furan-2-carbonyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
The InChIKey is CSHUQKFEDYVNLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO4/c16-13(12-2-1-6-18-12)9-3-4-11-10(8-9)14(17)15-5-7-19-11/h1-4,6,8H,5,7H2,(H,15,17).
What are the key properties of 7-(furan-2-carbonyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
7-(furan-2-carbonyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one has a molecular weight of 257.25 g/mol, XLogP of 1.63, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(furan-2-carbonyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one is sourced from PubChem (CID 113422799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).