[2-formyl-3-[2-oxo-2-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)ethoxy]phenyl]boronic acid

C19H18BNO6 — CID 167793493

IUPAC[2-formyl-3-[2-oxo-2-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)ethoxy]phenyl]boronic acid
SMILESO=Cc1c(OCC(=O)c2ccc3c(c2)CCCC(=O)N3)cccc1B(O)O
InChIInChI=1S/C19H18BNO6/c22-10-14-15(20(25)26)4-2-5-18(14)27-11-17(23)13-7-8-16-12(9-13)3-1-6-19(24)21-16/h2,4-5,7-10,25-26H,1,3,6,11H2,(H,21,24)
InChIKeyCVFAKGRZJCTIPB-UHFFFAOYSA-N
MW367.17 g/mol
LogP0.72
Rot. Bonds6

About [2-formyl-3-[2-oxo-2-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)ethoxy]phenyl]boronic acid

[2-formyl-3-[2-oxo-2-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)ethoxy]phenyl]boronic acid (PubChem CID 167793493) has the molecular formula C19H18BNO6 and a molecular weight of 367.17 g/mol. Its IUPAC name is [2-formyl-3-[2-oxo-2-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)ethoxy]phenyl]boronic acid.

Molecular Properties

Compound Name[2-formyl-3-[2-oxo-2-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)ethoxy]phenyl]boronic acid
PubChem CID167793493
Molecular FormulaC19H18BNO6
Molecular Weight367.17 g/mol
Exact Mass367.12
IUPAC Name[2-formyl-3-[2-oxo-2-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)ethoxy]phenyl]boronic acid
SMILESO=Cc1c(OCC(=O)c2ccc3c(c2)CCCC(=O)N3)cccc1B(O)O
InChIInChI=1S/C19H18BNO6/c22-10-14-15(20(25)26)4-2-5-18(14)27-11-17(23)13-7-8-16-12(9-13)3-1-6-19(24)21-16/h2,4-5,7-10,25-26H,1,3,6,11H2,(H,21,24)
InChIKeyCVFAKGRZJCTIPB-UHFFFAOYSA-N
XLogP0.72
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.17
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-[2-(2,3-dichlorophenoxy)acetyl]-3,4-dihydro-1H-quinolin-2-one
CID 51183735
7-(2-propylpentanoyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 82983985
[2-oxo-2-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl] 2-(2-tert-butylphenoxy)acetate
CID 8701750
7-(2,2-dimethylbutanoyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 62677640
[2-oxo-2-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl] 3-ethoxy-4-methoxybenzoate
CID 9484719
6-[2-[4-nitro-2-(trifluoromethyl)phenoxy]acetyl]-3,4-dihydro-1H-quinolin-2-one
CID 60605048
[2-oxo-2-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl] 4-[ethyl(methyl)amino]benzoate
CID 71884386
N-[(3R)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide
CID 97000804
[2-oxo-2-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl] 2-[(2-ethoxybenzoyl)amino]acetate
CID 55366574
2-[2-ethoxy-4-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)carbamoyl]phenoxy]acetic acid
CID 120549970
[2-oxo-2-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl] 4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxylate
CID 55817918
6-(2-pyrimidin-2-ylacetyl)-3,4-dihydro-1H-quinolin-2-one
CID 116833046

Frequently Asked Questions

What is the IUPAC name of [2-formyl-3-[2-oxo-2-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)ethoxy]phenyl]boronic acid?
The IUPAC name of [2-formyl-3-[2-oxo-2-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)ethoxy]phenyl]boronic acid (CID 167793493) is [2-formyl-3-[2-oxo-2-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)ethoxy]phenyl]boronic acid.
What is the SMILES notation for [2-formyl-3-[2-oxo-2-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)ethoxy]phenyl]boronic acid?
The canonical SMILES for [2-formyl-3-[2-oxo-2-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)ethoxy]phenyl]boronic acid is O=Cc1c(OCC(=O)c2ccc3c(c2)CCCC(=O)N3)cccc1B(O)O.
What is the InChIKey of [2-formyl-3-[2-oxo-2-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)ethoxy]phenyl]boronic acid?
The InChIKey is CVFAKGRZJCTIPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BNO6/c22-10-14-15(20(25)26)4-2-5-18(14)27-11-17(23)13-7-8-16-12(9-13)3-1-6-19(24)21-16/h2,4-5,7-10,25-26H,1,3,6,11H2,(H,21,24).
What are the key properties of [2-formyl-3-[2-oxo-2-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)ethoxy]phenyl]boronic acid?
[2-formyl-3-[2-oxo-2-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)ethoxy]phenyl]boronic acid has a molecular weight of 367.17 g/mol, XLogP of 0.72, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-formyl-3-[2-oxo-2-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)ethoxy]phenyl]boronic acid is sourced from PubChem (CID 167793493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).