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

C17H14ClFN4O — CID 13046971

IUPAC7-chloro-5-(2-fluorophenyl)-N'-methoxy-3H-1,4-benzodiazepine-2-carboximidamide
SMILESCO/N=C(\N)C1=Nc2ccc(Cl)cc2C(c2ccccc2F)=NC1
InChIInChI=1S/C17H14ClFN4O/c1-24-23-17(20)15-9-21-16(11-4-2-3-5-13(11)19)12-8-10(18)6-7-14(12)22-15/h2-8H,9H2,1H3,(H2,20,23)
InChIKeyQYCVSTVLKUNAKJ-UHFFFAOYSA-N
MW344.78 g/mol
LogP3.32
Rot. Bonds3

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

7-chloro-5-(2-fluorophenyl)-N'-methoxy-3H-1,4-benzodiazepine-2-carboximidamide (PubChem CID 13046971) has the molecular formula C17H14ClFN4O and a molecular weight of 344.78 g/mol. Its IUPAC name is 7-chloro-5-(2-fluorophenyl)-N'-methoxy-3H-1,4-benzodiazepine-2-carboximidamide.

Molecular Properties

Compound Name7-chloro-5-(2-fluorophenyl)-N'-methoxy-3H-1,4-benzodiazepine-2-carboximidamide
PubChem CID13046971
Molecular FormulaC17H14ClFN4O
Molecular Weight344.78 g/mol
Exact Mass344.08
IUPAC Name7-chloro-5-(2-fluorophenyl)-N'-methoxy-3H-1,4-benzodiazepine-2-carboximidamide
SMILESCO/N=C(\N)C1=Nc2ccc(Cl)cc2C(c2ccccc2F)=NC1
InChIInChI=1S/C17H14ClFN4O/c1-24-23-17(20)15-9-21-16(11-4-2-3-5-13(11)19)12-8-10(18)6-7-14(12)22-15/h2-8H,9H2,1H3,(H2,20,23)
InChIKeyQYCVSTVLKUNAKJ-UHFFFAOYSA-N
XLogP3.32
TPSA72.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.78
LogP ≤ 53.32
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 7-chloro-5-(2-fluorophenyl)-N'-methoxy-3H-1,4-benzodiazepine-2-carboximidamide?
The IUPAC name of 7-chloro-5-(2-fluorophenyl)-N'-methoxy-3H-1,4-benzodiazepine-2-carboximidamide (CID 13046971) is 7-chloro-5-(2-fluorophenyl)-N'-methoxy-3H-1,4-benzodiazepine-2-carboximidamide.
What is the SMILES notation for 7-chloro-5-(2-fluorophenyl)-N'-methoxy-3H-1,4-benzodiazepine-2-carboximidamide?
The canonical SMILES for 7-chloro-5-(2-fluorophenyl)-N'-methoxy-3H-1,4-benzodiazepine-2-carboximidamide is CO/N=C(\N)C1=Nc2ccc(Cl)cc2C(c2ccccc2F)=NC1.
What is the InChIKey of 7-chloro-5-(2-fluorophenyl)-N'-methoxy-3H-1,4-benzodiazepine-2-carboximidamide?
The InChIKey is QYCVSTVLKUNAKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClFN4O/c1-24-23-17(20)15-9-21-16(11-4-2-3-5-13(11)19)12-8-10(18)6-7-14(12)22-15/h2-8H,9H2,1H3,(H2,20,23).
What are the key properties of 7-chloro-5-(2-fluorophenyl)-N'-methoxy-3H-1,4-benzodiazepine-2-carboximidamide?
7-chloro-5-(2-fluorophenyl)-N'-methoxy-3H-1,4-benzodiazepine-2-carboximidamide has a molecular weight of 344.78 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5-(2-fluorophenyl)-N'-methoxy-3H-1,4-benzodiazepine-2-carboximidamide is sourced from PubChem (CID 13046971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).