[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-3H-1,4-benzodiazepin-7-yl]boronic acid

C17H16BClN4O2 — CID 162724491

IUPAC[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-3H-1,4-benzodiazepin-7-yl]boronic acid
SMILES[H]/N=C(\C)N1/C(=N/[H])CN=C(c2ccc(Cl)cc2)c2cc(B(O)O)ccc21
InChIInChI=1S/C17H16BClN4O2/c1-10(20)23-15-7-4-12(18(24)25)8-14(15)17(22-9-16(23)21)11-2-5-13(19)6-3-11/h2-8,20-21,24-25H,9H2,1H3/b20-10+,21-16+
InChIKeyFRSCDRJSJPQLCO-UYFDDYNLSA-N
MW354.61 g/mol
LogP1.65
Rot. Bonds2

About [5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-3H-1,4-benzodiazepin-7-yl]boronic acid

[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-3H-1,4-benzodiazepin-7-yl]boronic acid (PubChem CID 162724491) has the molecular formula C17H16BClN4O2 and a molecular weight of 354.61 g/mol. Its IUPAC name is [5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-3H-1,4-benzodiazepin-7-yl]boronic acid.

Molecular Properties

Compound Name[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-3H-1,4-benzodiazepin-7-yl]boronic acid
PubChem CID162724491
Molecular FormulaC17H16BClN4O2
Molecular Weight354.61 g/mol
Exact Mass354.11
IUPAC Name[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-3H-1,4-benzodiazepin-7-yl]boronic acid
SMILES[H]/N=C(\C)N1/C(=N/[H])CN=C(c2ccc(Cl)cc2)c2cc(B(O)O)ccc21
InChIInChI=1S/C17H16BClN4O2/c1-10(20)23-15-7-4-12(18(24)25)8-14(15)17(22-9-16(23)21)11-2-5-13(19)6-3-11/h2-8,20-21,24-25H,9H2,1H3/b20-10+,21-16+
InChIKeyFRSCDRJSJPQLCO-UYFDDYNLSA-N
XLogP1.65
TPSA103.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.61
LogP ≤ 51.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

5-(4-chlorophenyl)-1-ethanimidoyl-7-[3-(trimethyl-λ4-sulfanyl)phenyl]-3H-1,4-benzodiazepin-2-imine
CID 144853430
[5-[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-3H-1,4-benzodiazepin-7-yl]-2-fluorophenyl]boronic acid;N-ethylacetamide
CID 162724468
4-(1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-5-yl)benzenethiol
CID 137161099
[2-[[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-3H-1,4-benzodiazepin-7-yl]oxymethyl]phenyl]methanamine;N-ethylacetamide
CID 144545974
5-[4-(4-boranylphenyl)sulfanylphenyl]-1-ethanimidoyl-7-methoxy-3H-1,4-benzodiazepin-2-imine
CID 144547625
N-[2-[2-[2-[2-[2-[2-[[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-3H-1,4-benzodiazepin-7-yl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-hydroxybenzamide
CID 144853127
5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6-methyl-3H-thieno[2,3-e][1,4]diazepine-7-carbaldehyde
CID 145320245
N-[4-[[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-3H-1,4-benzodiazepin-7-yl]oxy]butyl]formamide;ethane;N-ethylformamide;trimethyl-(4-methylphenyl)-λ4-sulfane
CID 144853228
N-ethylacetamide;methyl 2-[[1-ethanimidoyl-2-imino-5-(4-methoxyphenyl)-3H-1,4-benzodiazepin-7-yl]oxy]acetate
CID 144853761
5-(4-chlorophenyl)-1-ethanimidoyl-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-2-imine;ethane;N-(4-methylphenyl)acetamide
CID 176970176
[3-[[[2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-3-yl]acetyl]amino]methyl]phenyl]boronic acid
CID 90365162
8-chloro-1-hydroxy-6-(4-methoxyphenyl)-3,4-dihydro-1,5-benzodiazocin-2-imine
CID 12569424

Frequently Asked Questions

What is the IUPAC name of [5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-3H-1,4-benzodiazepin-7-yl]boronic acid?
The IUPAC name of [5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-3H-1,4-benzodiazepin-7-yl]boronic acid (CID 162724491) is [5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-3H-1,4-benzodiazepin-7-yl]boronic acid.
What is the SMILES notation for [5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-3H-1,4-benzodiazepin-7-yl]boronic acid?
The canonical SMILES for [5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-3H-1,4-benzodiazepin-7-yl]boronic acid is [H]/N=C(\C)N1/C(=N/[H])CN=C(c2ccc(Cl)cc2)c2cc(B(O)O)ccc21.
What is the InChIKey of [5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-3H-1,4-benzodiazepin-7-yl]boronic acid?
The InChIKey is FRSCDRJSJPQLCO-UYFDDYNLSA-N. The full InChI is InChI=1S/C17H16BClN4O2/c1-10(20)23-15-7-4-12(18(24)25)8-14(15)17(22-9-16(23)21)11-2-5-13(19)6-3-11/h2-8,20-21,24-25H,9H2,1H3/b20-10+,21-16+.
What are the key properties of [5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-3H-1,4-benzodiazepin-7-yl]boronic acid?
[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-3H-1,4-benzodiazepin-7-yl]boronic acid has a molecular weight of 354.61 g/mol, XLogP of 1.65, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-3H-1,4-benzodiazepin-7-yl]boronic acid is sourced from PubChem (CID 162724491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).