(2,5-dihydroxyphenyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone

C17H17NO3 — CID 107723234

IUPAC(2,5-dihydroxyphenyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone
SMILESO=C(c1cc(O)ccc1O)N1CCCCc2ccccc21
InChIInChI=1S/C17H17NO3/c19-13-8-9-16(20)14(11-13)17(21)18-10-4-3-6-12-5-1-2-7-15(12)18/h1-2,5,7-9,11,19-20H,3-4,6,10H2
InChIKeyUFUMUEQCDVOCEV-UHFFFAOYSA-N
MW283.33 g/mol
LogP3.08
Rot. Bonds1

About (2,5-dihydroxyphenyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone

(2,5-dihydroxyphenyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone (PubChem CID 107723234) has the molecular formula C17H17NO3 and a molecular weight of 283.33 g/mol. Its IUPAC name is (2,5-dihydroxyphenyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone.

Molecular Properties

Compound Name(2,5-dihydroxyphenyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone
PubChem CID107723234
Molecular FormulaC17H17NO3
Molecular Weight283.33 g/mol
Exact Mass283.12
IUPAC Name(2,5-dihydroxyphenyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone
SMILESO=C(c1cc(O)ccc1O)N1CCCCc2ccccc21
InChIInChI=1S/C17H17NO3/c19-13-8-9-16(20)14(11-13)17(21)18-10-4-3-6-12-5-1-2-7-15(12)18/h1-2,5,7-9,11,19-20H,3-4,6,10H2
InChIKeyUFUMUEQCDVOCEV-UHFFFAOYSA-N
XLogP3.08
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,4-dihydro-2H-quinolin-1-yl-(2,5-dihydroxyphenyl)methanone
CID 103891274
(2,5-dihydroxyphenyl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone
CID 107725080
3,4-dihydro-2H-1,5-benzoxazepin-5-yl-(2,5-dihydroxyphenyl)methanone
CID 107723594
3,4-dihydro-2H-quinolin-1-yl-(3-hydroxy-2-methylphenyl)methanone
CID 82829947
(4-amino-2,3-dihydroindol-1-yl)-(2,5-dihydroxyphenyl)methanone
CID 107721480
2,3,4,5-tetrahydro-1-benzazepine-1-carboxylic acid
CID 90953923
(2-fluoro-5-sulfanylphenyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone
CID 107031389
(4-bromo-2-sulfanylphenyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone
CID 107031391
N-(4-hydroxyphenyl)-3,4,5,6-tetrahydro-2H-1-benzazocine-1-carboxamide
CID 69223923
(4-sulfanylthiophen-2-yl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone
CID 107031393
3-hydroxy-N-[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]benzamide
CID 19607809
(4-phenylphenyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone
CID 67839485

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxyphenyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone?
The IUPAC name of (2,5-dihydroxyphenyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone (CID 107723234) is (2,5-dihydroxyphenyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone.
What is the SMILES notation for (2,5-dihydroxyphenyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone?
The canonical SMILES for (2,5-dihydroxyphenyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone is O=C(c1cc(O)ccc1O)N1CCCCc2ccccc21.
What is the InChIKey of (2,5-dihydroxyphenyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone?
The InChIKey is UFUMUEQCDVOCEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3/c19-13-8-9-16(20)14(11-13)17(21)18-10-4-3-6-12-5-1-2-7-15(12)18/h1-2,5,7-9,11,19-20H,3-4,6,10H2.
What are the key properties of (2,5-dihydroxyphenyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone?
(2,5-dihydroxyphenyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone has a molecular weight of 283.33 g/mol, XLogP of 3.08, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxyphenyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone is sourced from PubChem (CID 107723234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).