[2-formyl-4-(8-methoxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]boronic acid

C19H20BNO5 — CID 166432580

IUPAC[2-formyl-4-(8-methoxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]boronic acid
SMILESCOc1ccc2c(c1)N(C(=O)c1ccc(B(O)O)c(C=O)c1)CCCC2
InChIInChI=1S/C19H20BNO5/c1-26-16-7-5-13-4-2-3-9-21(18(13)11-16)19(23)14-6-8-17(20(24)25)15(10-14)12-22/h5-8,10-12,24-25H,2-4,9H2,1H3
InChIKeyLNTGZBMKUFZADO-UHFFFAOYSA-N
MW353.18 g/mol
LogP1.17
Rot. Bonds4

About [2-formyl-4-(8-methoxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]boronic acid

[2-formyl-4-(8-methoxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]boronic acid (PubChem CID 166432580) has the molecular formula C19H20BNO5 and a molecular weight of 353.18 g/mol. Its IUPAC name is [2-formyl-4-(8-methoxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]boronic acid.

Molecular Properties

Compound Name[2-formyl-4-(8-methoxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]boronic acid
PubChem CID166432580
Molecular FormulaC19H20BNO5
Molecular Weight353.18 g/mol
Exact Mass353.14
IUPAC Name[2-formyl-4-(8-methoxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]boronic acid
SMILESCOc1ccc2c(c1)N(C(=O)c1ccc(B(O)O)c(C=O)c1)CCCC2
InChIInChI=1S/C19H20BNO5/c1-26-16-7-5-13-4-2-3-9-21(18(13)11-16)19(23)14-6-8-17(20(24)25)15(10-14)12-22/h5-8,10-12,24-25H,2-4,9H2,1H3
InChIKeyLNTGZBMKUFZADO-UHFFFAOYSA-N
XLogP1.17
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.18
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(8-methoxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)prop-2-en-1-one
CID 139020307
2-[3-(7-methoxy-3,4-dihydro-2H-quinoline-1-carbonyl)phenyl]acetic acid
CID 136552165
(7-amino-3,4-dihydro-2H-quinolin-1-yl)-(3-methoxyphenyl)methanone
CID 28707170
3,4-dihydro-2H-quinolin-1-yl-(3-methoxyphenyl)methanone
CID 755245
(5-bromofuran-2-yl)-(7-methoxy-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 110749680
(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-(3-methylphenyl)methanone
CID 17480877
1-[[4-(6-methoxy-2,3-dihydroindole-1-carbonyl)phenyl]methyl]pyrrolidine-2,5-dione
CID 167792230
tert-butyl 7-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate
CID 59556816
N-hydroxy-4-[(8-methoxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methyl]benzamide
CID 156889610
(3-methoxyphenyl)-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methanone
CID 31840032
(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-(4-methylsulfanylphenyl)methanone
CID 18122068
1-(4-methoxybenzoyl)-N-(4-methoxyphenyl)-2,3-dihydroindole-6-carboxamide
CID 53160317

Frequently Asked Questions

What is the IUPAC name of [2-formyl-4-(8-methoxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]boronic acid?
The IUPAC name of [2-formyl-4-(8-methoxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]boronic acid (CID 166432580) is [2-formyl-4-(8-methoxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]boronic acid.
What is the SMILES notation for [2-formyl-4-(8-methoxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]boronic acid?
The canonical SMILES for [2-formyl-4-(8-methoxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]boronic acid is COc1ccc2c(c1)N(C(=O)c1ccc(B(O)O)c(C=O)c1)CCCC2.
What is the InChIKey of [2-formyl-4-(8-methoxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]boronic acid?
The InChIKey is LNTGZBMKUFZADO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BNO5/c1-26-16-7-5-13-4-2-3-9-21(18(13)11-16)19(23)14-6-8-17(20(24)25)15(10-14)12-22/h5-8,10-12,24-25H,2-4,9H2,1H3.
What are the key properties of [2-formyl-4-(8-methoxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]boronic acid?
[2-formyl-4-(8-methoxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]boronic acid has a molecular weight of 353.18 g/mol, XLogP of 1.17, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-formyl-4-(8-methoxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]boronic acid is sourced from PubChem (CID 166432580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).