(2Z)-2-[8-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-yl]-2-hydroxyiminoacetic acid

C17H11ClFN3O3 — CID 135813221

IUPAC(2Z)-2-[8-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-yl]-2-hydroxyiminoacetic acid
SMILESO=C(O)/C(=N\O)C1=Nc2cc(Cl)ccc2C(c2ccccc2F)=NC1
InChIInChI=1S/C17H11ClFN3O3/c18-9-5-6-11-13(7-9)21-14(16(22-25)17(23)24)8-20-15(11)10-3-1-2-4-12(10)19/h1-7,25H,8H2,(H,23,24)/b22-16-
InChIKeyCULWGBQWPDRMLW-JWGURIENSA-N
MW359.74 g/mol
LogP3.32
Rot. Bonds3

About (2Z)-2-[8-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-yl]-2-hydroxyiminoacetic acid

(2Z)-2-[8-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-yl]-2-hydroxyiminoacetic acid (PubChem CID 135813221) has the molecular formula C17H11ClFN3O3 and a molecular weight of 359.74 g/mol. Its IUPAC name is (2Z)-2-[8-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-yl]-2-hydroxyiminoacetic acid.

Molecular Properties

Compound Name(2Z)-2-[8-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-yl]-2-hydroxyiminoacetic acid
PubChem CID135813221
Molecular FormulaC17H11ClFN3O3
Molecular Weight359.74 g/mol
Exact Mass359.05
IUPAC Name(2Z)-2-[8-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-yl]-2-hydroxyiminoacetic acid
SMILESO=C(O)/C(=N\O)C1=Nc2cc(Cl)ccc2C(c2ccccc2F)=NC1
InChIInChI=1S/C17H11ClFN3O3/c18-9-5-6-11-13(7-9)21-14(16(22-25)17(23)24)8-20-15(11)10-3-1-2-4-12(10)19/h1-7,25H,8H2,(H,23,24)/b22-16-
InChIKeyCULWGBQWPDRMLW-JWGURIENSA-N
XLogP3.32
TPSA94.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.74
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

7-chloro-5-(2-fluorophenyl)-N-hydroxy-N'-methyl-3H-1,4-benzodiazepine-2-carboximidamide
CID 135746731
7-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-amine
CID 21265972
methyl (2Z)-2-[7-chloro-5-(2-chlorophenyl)-3H-thieno[2,3-e][1,4]diazepin-2-yl]-2-hydroxyiminoacetate
CID 135713198
2-[7-chloro-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-ylidene]acetic acid
CID 70572292
8-chloro-6-(2-fluorophenyl)-1,4-dihydropyrazolo[4,5-d][2]benzazepine
CID 21431654
2-[7-chloro-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-ylidene]-2-(ethoxycarbonylamino)acetic acid
CID 70606672
4-[[9-chloro-7-(2-fluorophenyl)-2,5-dihydro-1H-pyrido[3,4-d][2]benzazepin-2-yl]amino]benzoic acid
CID 143627264
2,2,2-trichloro-1-[8-chloro-6-(2-fluorophenyl)-1-methyl-3,4-dihydropyrrolo[3,4-d][2]benzazepin-3-yl]ethanone
CID 150317135
5-(2-chlorophenyl)-N-(1,3-dichloropropan-2-ylideneamino)-8-fluoro-3H-1,4-benzodiazepin-2-amine
CID 21431454
7-chloro-1-(2-(18F)fluoro-2,2-difluoroethyl)-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one
CID 10317038
1-[2-amino-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-7-yl]ethanone
CID 67730065
7-chloro-5-(2,3-difluorophenyl)-3H-1,4-benzodiazepin-2-amine
CID 175560635

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[8-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-yl]-2-hydroxyiminoacetic acid?
The IUPAC name of (2Z)-2-[8-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-yl]-2-hydroxyiminoacetic acid (CID 135813221) is (2Z)-2-[8-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-yl]-2-hydroxyiminoacetic acid.
What is the SMILES notation for (2Z)-2-[8-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-yl]-2-hydroxyiminoacetic acid?
The canonical SMILES for (2Z)-2-[8-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-yl]-2-hydroxyiminoacetic acid is O=C(O)/C(=N\O)C1=Nc2cc(Cl)ccc2C(c2ccccc2F)=NC1.
What is the InChIKey of (2Z)-2-[8-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-yl]-2-hydroxyiminoacetic acid?
The InChIKey is CULWGBQWPDRMLW-JWGURIENSA-N. The full InChI is InChI=1S/C17H11ClFN3O3/c18-9-5-6-11-13(7-9)21-14(16(22-25)17(23)24)8-20-15(11)10-3-1-2-4-12(10)19/h1-7,25H,8H2,(H,23,24)/b22-16-.
What are the key properties of (2Z)-2-[8-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-yl]-2-hydroxyiminoacetic acid?
(2Z)-2-[8-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-yl]-2-hydroxyiminoacetic acid has a molecular weight of 359.74 g/mol, XLogP of 3.32, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[8-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-yl]-2-hydroxyiminoacetic acid is sourced from PubChem (CID 135813221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).