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

C16H15NO4 — CID 107723594

IUPAC3,4-dihydro-2H-1,5-benzoxazepin-5-yl-(2,5-dihydroxyphenyl)methanone
SMILESO=C(c1cc(O)ccc1O)N1CCCOc2ccccc21
InChIInChI=1S/C16H15NO4/c18-11-6-7-14(19)12(10-11)16(20)17-8-3-9-21-15-5-2-1-4-13(15)17/h1-2,4-7,10,18-19H,3,8-9H2
InChIKeyJXAQOQGTWZJZSS-UHFFFAOYSA-N
MW285.30 g/mol
LogP2.53
Rot. Bonds1

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

3,4-dihydro-2H-1,5-benzoxazepin-5-yl-(2,5-dihydroxyphenyl)methanone (PubChem CID 107723594) has the molecular formula C16H15NO4 and a molecular weight of 285.30 g/mol. Its IUPAC name is 3,4-dihydro-2H-1,5-benzoxazepin-5-yl-(2,5-dihydroxyphenyl)methanone.

Molecular Properties

Compound Name3,4-dihydro-2H-1,5-benzoxazepin-5-yl-(2,5-dihydroxyphenyl)methanone
PubChem CID107723594
Molecular FormulaC16H15NO4
Molecular Weight285.30 g/mol
Exact Mass285.10
IUPAC Name3,4-dihydro-2H-1,5-benzoxazepin-5-yl-(2,5-dihydroxyphenyl)methanone
SMILESO=C(c1cc(O)ccc1O)N1CCCOc2ccccc21
InChIInChI=1S/C16H15NO4/c18-11-6-7-14(19)12(10-11)16(20)17-8-3-9-21-15-5-2-1-4-13(15)17/h1-2,4-7,10,18-19H,3,8-9H2
InChIKeyJXAQOQGTWZJZSS-UHFFFAOYSA-N
XLogP2.53
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,4-dihydro-2H-1,5-benzoxazepin-5-yl-(2,4-dihydroxyphenyl)methanone
CID 103954419
3,4-dihydro-2H-quinolin-1-yl-(2,5-dihydroxyphenyl)methanone
CID 103891274
(2,5-dihydroxyphenyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone
CID 107723234
(2-bromo-5-chlorophenyl)-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)methanone
CID 103827370
(2-bromo-4-fluorophenyl)-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)methanone
CID 115750774
(5-chloro-2-iodophenyl)-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)methanone
CID 103827372
3,4-dihydro-2H-1,5-benzoxazepin-5-yl-(5-iodothiophen-3-yl)methanone
CID 112703214
(3-bromo-2-chlorophenyl)-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)methanone
CID 103993170
(2,5-dihydroxyphenyl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone
CID 107725080
methyl 3,4-dihydro-2H-1,5-benzoxazepine-5-carboxylate
CID 66829621
1-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-2-methylpropan-1-one
CID 112703215
2,3-dihydro-1,4-benzoxazin-4-yl(naphthalen-1-yl)methanone
CID 46299935

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-1,5-benzoxazepin-5-yl-(2,5-dihydroxyphenyl)methanone?
The IUPAC name of 3,4-dihydro-2H-1,5-benzoxazepin-5-yl-(2,5-dihydroxyphenyl)methanone (CID 107723594) is 3,4-dihydro-2H-1,5-benzoxazepin-5-yl-(2,5-dihydroxyphenyl)methanone.
What is the SMILES notation for 3,4-dihydro-2H-1,5-benzoxazepin-5-yl-(2,5-dihydroxyphenyl)methanone?
The canonical SMILES for 3,4-dihydro-2H-1,5-benzoxazepin-5-yl-(2,5-dihydroxyphenyl)methanone is O=C(c1cc(O)ccc1O)N1CCCOc2ccccc21.
What is the InChIKey of 3,4-dihydro-2H-1,5-benzoxazepin-5-yl-(2,5-dihydroxyphenyl)methanone?
The InChIKey is JXAQOQGTWZJZSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO4/c18-11-6-7-14(19)12(10-11)16(20)17-8-3-9-21-15-5-2-1-4-13(15)17/h1-2,4-7,10,18-19H,3,8-9H2.
What are the key properties of 3,4-dihydro-2H-1,5-benzoxazepin-5-yl-(2,5-dihydroxyphenyl)methanone?
3,4-dihydro-2H-1,5-benzoxazepin-5-yl-(2,5-dihydroxyphenyl)methanone has a molecular weight of 285.30 g/mol, XLogP of 2.53, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2H-1,5-benzoxazepin-5-yl-(2,5-dihydroxyphenyl)methanone is sourced from PubChem (CID 107723594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).