7-chloro-5-(2-fluorophenyl)-N-hydroxy-N'-methyl-3H-1,4-benzodiazepine-2-carboximidamide

C17H14ClFN4O — CID 135746731

IUPAC7-chloro-5-(2-fluorophenyl)-N-hydroxy-N'-methyl-3H-1,4-benzodiazepine-2-carboximidamide
SMILESC/N=C(\NO)C1=Nc2ccc(Cl)cc2C(c2ccccc2F)=NC1
InChIInChI=1S/C17H14ClFN4O/c1-20-17(23-24)15-9-21-16(11-4-2-3-5-13(11)19)12-8-10(18)6-7-14(12)22-15/h2-8,24H,9H2,1H3,(H,20,23)
InChIKeyXOWBXZQRTWGOAN-UHFFFAOYSA-N
MW344.78 g/mol
LogP3.41
Rot. Bonds2

About 7-chloro-5-(2-fluorophenyl)-N-hydroxy-N'-methyl-3H-1,4-benzodiazepine-2-carboximidamide

7-chloro-5-(2-fluorophenyl)-N-hydroxy-N'-methyl-3H-1,4-benzodiazepine-2-carboximidamide (PubChem CID 135746731) has the molecular formula C17H14ClFN4O and a molecular weight of 344.78 g/mol. Its IUPAC name is 7-chloro-5-(2-fluorophenyl)-N-hydroxy-N'-methyl-3H-1,4-benzodiazepine-2-carboximidamide.

Molecular Properties

Compound Name7-chloro-5-(2-fluorophenyl)-N-hydroxy-N'-methyl-3H-1,4-benzodiazepine-2-carboximidamide
PubChem CID135746731
Molecular FormulaC17H14ClFN4O
Molecular Weight344.78 g/mol
Exact Mass344.08
IUPAC Name7-chloro-5-(2-fluorophenyl)-N-hydroxy-N'-methyl-3H-1,4-benzodiazepine-2-carboximidamide
SMILESC/N=C(\NO)C1=Nc2ccc(Cl)cc2C(c2ccccc2F)=NC1
InChIInChI=1S/C17H14ClFN4O/c1-20-17(23-24)15-9-21-16(11-4-2-3-5-13(11)19)12-8-10(18)6-7-14(12)22-15/h2-8,24H,9H2,1H3,(H,20,23)
InChIKeyXOWBXZQRTWGOAN-UHFFFAOYSA-N
XLogP3.41
TPSA69.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.78
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

7-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-amine
CID 21265972
(2Z)-2-[8-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-yl]-2-hydroxyiminoacetic acid
CID 135813221
7-chloro-5-(2-chlorophenyl)-2-methylsulfanyl-3H-1,4-benzodiazepine
CID 12947075
7-bromo-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-amine
CID 22153716
7-chloro-5-(2,3-difluorophenyl)-3H-1,4-benzodiazepin-2-amine
CID 175560635
5-(2-bromophenyl)-7-chloro-3H-1,4-benzodiazepin-2-amine
CID 15079733
1-[2-amino-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-7-yl]ethanone
CID 67730065
N'-[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]acetohydrazide;hydrate
CID 134106760
5-(2-fluorophenyl)-7-nitro-3H-1,4-benzodiazepin-2-amine
CID 21266006
8-chloro-6-(2-fluorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 10359044
8-chloro-6-(2-fluorophenyl)-1,4-dihydropyrazolo[4,5-d][2]benzazepine
CID 21431654
7-chloro-1-(2-(18F)fluoro-2,2-difluoroethyl)-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one
CID 10317038

Frequently Asked Questions

What is the IUPAC name of 7-chloro-5-(2-fluorophenyl)-N-hydroxy-N'-methyl-3H-1,4-benzodiazepine-2-carboximidamide?
The IUPAC name of 7-chloro-5-(2-fluorophenyl)-N-hydroxy-N'-methyl-3H-1,4-benzodiazepine-2-carboximidamide (CID 135746731) is 7-chloro-5-(2-fluorophenyl)-N-hydroxy-N'-methyl-3H-1,4-benzodiazepine-2-carboximidamide.
What is the SMILES notation for 7-chloro-5-(2-fluorophenyl)-N-hydroxy-N'-methyl-3H-1,4-benzodiazepine-2-carboximidamide?
The canonical SMILES for 7-chloro-5-(2-fluorophenyl)-N-hydroxy-N'-methyl-3H-1,4-benzodiazepine-2-carboximidamide is C/N=C(\NO)C1=Nc2ccc(Cl)cc2C(c2ccccc2F)=NC1.
What is the InChIKey of 7-chloro-5-(2-fluorophenyl)-N-hydroxy-N'-methyl-3H-1,4-benzodiazepine-2-carboximidamide?
The InChIKey is XOWBXZQRTWGOAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClFN4O/c1-20-17(23-24)15-9-21-16(11-4-2-3-5-13(11)19)12-8-10(18)6-7-14(12)22-15/h2-8,24H,9H2,1H3,(H,20,23).
What are the key properties of 7-chloro-5-(2-fluorophenyl)-N-hydroxy-N'-methyl-3H-1,4-benzodiazepine-2-carboximidamide?
7-chloro-5-(2-fluorophenyl)-N-hydroxy-N'-methyl-3H-1,4-benzodiazepine-2-carboximidamide has a molecular weight of 344.78 g/mol, XLogP of 3.41, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5-(2-fluorophenyl)-N-hydroxy-N'-methyl-3H-1,4-benzodiazepine-2-carboximidamide is sourced from PubChem (CID 135746731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).