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

C17H16ClFN4O — CID 13046977

IUPAC7-chloro-5-(2-fluorophenyl)-N-hydroxy-N'-methyl-2,3-dihydro-1H-1,4-benzodiazepine-2-carboximidamide
SMILESC/N=C(\NO)C1CN=C(c2ccccc2F)c2cc(Cl)ccc2N1
InChIInChI=1S/C17H16ClFN4O/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/h2-8,15,22,24H,9H2,1H3,(H,20,23)
InChIKeyBBKIPMCNIUARRG-UHFFFAOYSA-N
MW346.79 g/mol
LogP3.12
Rot. Bonds2

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

7-chloro-5-(2-fluorophenyl)-N-hydroxy-N'-methyl-2,3-dihydro-1H-1,4-benzodiazepine-2-carboximidamide (PubChem CID 13046977) has the molecular formula C17H16ClFN4O and a molecular weight of 346.79 g/mol. Its IUPAC name is 7-chloro-5-(2-fluorophenyl)-N-hydroxy-N'-methyl-2,3-dihydro-1H-1,4-benzodiazepine-2-carboximidamide.

Molecular Properties

Compound Name7-chloro-5-(2-fluorophenyl)-N-hydroxy-N'-methyl-2,3-dihydro-1H-1,4-benzodiazepine-2-carboximidamide
PubChem CID13046977
Molecular FormulaC17H16ClFN4O
Molecular Weight346.79 g/mol
Exact Mass346.10
IUPAC Name7-chloro-5-(2-fluorophenyl)-N-hydroxy-N'-methyl-2,3-dihydro-1H-1,4-benzodiazepine-2-carboximidamide
SMILESC/N=C(\NO)C1CN=C(c2ccccc2F)c2cc(Cl)ccc2N1
InChIInChI=1S/C17H16ClFN4O/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/h2-8,15,22,24H,9H2,1H3,(H,20,23)
InChIKeyBBKIPMCNIUARRG-UHFFFAOYSA-N
XLogP3.12
TPSA69.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.79
LogP ≤ 53.12
H-Bond Donors ≤ 53
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-hydroxy-N'-methyl-2,3-dihydro-1H-1,4-benzodiazepine-2-carboximidamide?
The IUPAC name of 7-chloro-5-(2-fluorophenyl)-N-hydroxy-N'-methyl-2,3-dihydro-1H-1,4-benzodiazepine-2-carboximidamide (CID 13046977) is 7-chloro-5-(2-fluorophenyl)-N-hydroxy-N'-methyl-2,3-dihydro-1H-1,4-benzodiazepine-2-carboximidamide.
What is the SMILES notation for 7-chloro-5-(2-fluorophenyl)-N-hydroxy-N'-methyl-2,3-dihydro-1H-1,4-benzodiazepine-2-carboximidamide?
The canonical SMILES for 7-chloro-5-(2-fluorophenyl)-N-hydroxy-N'-methyl-2,3-dihydro-1H-1,4-benzodiazepine-2-carboximidamide is C/N=C(\NO)C1CN=C(c2ccccc2F)c2cc(Cl)ccc2N1.
What is the InChIKey of 7-chloro-5-(2-fluorophenyl)-N-hydroxy-N'-methyl-2,3-dihydro-1H-1,4-benzodiazepine-2-carboximidamide?
The InChIKey is BBKIPMCNIUARRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClFN4O/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/h2-8,15,22,24H,9H2,1H3,(H,20,23).
What are the key properties of 7-chloro-5-(2-fluorophenyl)-N-hydroxy-N'-methyl-2,3-dihydro-1H-1,4-benzodiazepine-2-carboximidamide?
7-chloro-5-(2-fluorophenyl)-N-hydroxy-N'-methyl-2,3-dihydro-1H-1,4-benzodiazepine-2-carboximidamide has a molecular weight of 346.79 g/mol, XLogP of 3.12, 2 rotatable bonds, 3 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-2,3-dihydro-1H-1,4-benzodiazepine-2-carboximidamide is sourced from PubChem (CID 13046977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).