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

C27H28BClFN5O3 — CID 162724468

IUPAC[5-[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-3H-1,4-benzodiazepin-7-yl]-2-fluorophenyl]boronic acid;N-ethylacetamide
SMILESCCNC(C)=O.[H]/N=C(\C)N1/C(=N/[H])CN=C(c2ccc(Cl)cc2)c2cc(-c3ccc(F)c(B(O)O)c3)ccc21
InChIInChI=1S/C23H19BClFN4O2.C4H9NO/c1-13(27)30-21-9-5-15(16-4-8-20(26)19(11-16)24(31)32)10-18(21)23(29-12-22(30)28)14-2-6-17(25)7-3-14;1-3-5-4(2)6/h2-11,27-28,31-32H,12H2,1H3;3H2,1-2H3,(H,5,6)/b27-13+,28-22+;
InChIKeyIADFHMSBQVYOBV-AHWJVSAJSA-N
MW535.82 g/mol
LogP3.60
Rot. Bonds4

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

[5-[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-3H-1,4-benzodiazepin-7-yl]-2-fluorophenyl]boronic acid;N-ethylacetamide (PubChem CID 162724468) has the molecular formula C27H28BClFN5O3 and a molecular weight of 535.82 g/mol. Its IUPAC name is [5-[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-3H-1,4-benzodiazepin-7-yl]-2-fluorophenyl]boronic acid;N-ethylacetamide.

Molecular Properties

Compound Name[5-[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-3H-1,4-benzodiazepin-7-yl]-2-fluorophenyl]boronic acid;N-ethylacetamide
PubChem CID162724468
Molecular FormulaC27H28BClFN5O3
Molecular Weight535.82 g/mol
Exact Mass535.20
IUPAC Name[5-[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-3H-1,4-benzodiazepin-7-yl]-2-fluorophenyl]boronic acid;N-ethylacetamide
SMILESCCNC(C)=O.[H]/N=C(\C)N1/C(=N/[H])CN=C(c2ccc(Cl)cc2)c2cc(-c3ccc(F)c(B(O)O)c3)ccc21
InChIInChI=1S/C23H19BClFN4O2.C4H9NO/c1-13(27)30-21-9-5-15(16-4-8-20(26)19(11-16)24(31)32)10-18(21)23(29-12-22(30)28)14-2-6-17(25)7-3-14;1-3-5-4(2)6/h2-11,27-28,31-32H,12H2,1H3;3H2,1-2H3,(H,5,6)/b27-13+,28-22+;
InChIKeyIADFHMSBQVYOBV-AHWJVSAJSA-N
XLogP3.60
TPSA132.86 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.82
LogP ≤ 53.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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-2-imino-3H-1,4-benzodiazepin-7-yl]boronic acid
CID 162724491
[2-[[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-3H-1,4-benzodiazepin-7-yl]oxymethyl]phenyl]methanamine;N-ethylacetamide
CID 144545974
5-(4-chlorophenyl)-1-ethanimidoyl-7-[3-(trimethyl-λ4-sulfanyl)phenyl]-3H-1,4-benzodiazepin-2-imine
CID 144853430
N-ethylacetamide;methyl 2-[[1-ethanimidoyl-2-imino-5-(4-methoxyphenyl)-3H-1,4-benzodiazepin-7-yl]oxy]acetate
CID 144853761
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
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
4-(1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-5-yl)benzenethiol
CID 137161099
2-[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-3-yl]-N-ethylacetamide;ethane
CID 145272207
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
5-[4-(4-boranylphenyl)sulfanylphenyl]-1-ethanimidoyl-7-methoxy-3H-1,4-benzodiazepin-2-imine
CID 144547625
3-[[6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]propan-1-amine;N-ethylacetamide
CID 144853318
2-[[6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]-1-[4-(trimethyl-λ4-sulfanyl)phenyl]ethanone;N-ethylacetamide
CID 144853109

Frequently Asked Questions

What is the IUPAC name of [5-[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-3H-1,4-benzodiazepin-7-yl]-2-fluorophenyl]boronic acid;N-ethylacetamide?
The IUPAC name of [5-[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-3H-1,4-benzodiazepin-7-yl]-2-fluorophenyl]boronic acid;N-ethylacetamide (CID 162724468) is [5-[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-3H-1,4-benzodiazepin-7-yl]-2-fluorophenyl]boronic acid;N-ethylacetamide.
What is the SMILES notation for [5-[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-3H-1,4-benzodiazepin-7-yl]-2-fluorophenyl]boronic acid;N-ethylacetamide?
The canonical SMILES for [5-[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-3H-1,4-benzodiazepin-7-yl]-2-fluorophenyl]boronic acid;N-ethylacetamide is CCNC(C)=O.[H]/N=C(\C)N1/C(=N/[H])CN=C(c2ccc(Cl)cc2)c2cc(-c3ccc(F)c(B(O)O)c3)ccc21.
What is the InChIKey of [5-[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-3H-1,4-benzodiazepin-7-yl]-2-fluorophenyl]boronic acid;N-ethylacetamide?
The InChIKey is IADFHMSBQVYOBV-AHWJVSAJSA-N. The full InChI is InChI=1S/C23H19BClFN4O2.C4H9NO/c1-13(27)30-21-9-5-15(16-4-8-20(26)19(11-16)24(31)32)10-18(21)23(29-12-22(30)28)14-2-6-17(25)7-3-14;1-3-5-4(2)6/h2-11,27-28,31-32H,12H2,1H3;3H2,1-2H3,(H,5,6)/b27-13+,28-22+;.
What are the key properties of [5-[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-3H-1,4-benzodiazepin-7-yl]-2-fluorophenyl]boronic acid;N-ethylacetamide?
[5-[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-3H-1,4-benzodiazepin-7-yl]-2-fluorophenyl]boronic acid;N-ethylacetamide has a molecular weight of 535.82 g/mol, XLogP of 3.60, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-3H-1,4-benzodiazepin-7-yl]-2-fluorophenyl]boronic acid;N-ethylacetamide is sourced from PubChem (CID 162724468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).