[(E)-N'-[5-(2-fluorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 4-fluorobenzenecarboximidate

C23H17F2N5O2 — CID 138515025

IUPAC[(E)-N'-[5-(2-fluorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 4-fluorobenzenecarboximidate
SMILES[H]/N=C(/O/C(N)=N/C1N=C(c2ccccc2F)c2ccccc2NC1=O)c1ccc(F)cc1
InChIInChI=1S/C23H17F2N5O2/c24-14-11-9-13(10-12-14)20(26)32-23(27)30-21-22(31)28-18-8-4-2-6-16(18)19(29-21)15-5-1-3-7-17(15)25/h1-12,21,26H,(H2,27,30)(H,28,31)/b26-20+
InChIKeyZFZYJBUVCSKJLV-LHLOQNFPSA-N
MW433.42 g/mol
LogP3.44
Rot. Bonds3

About [(E)-N'-[5-(2-fluorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 4-fluorobenzenecarboximidate

[(E)-N'-[5-(2-fluorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 4-fluorobenzenecarboximidate (PubChem CID 138515025) has the molecular formula C23H17F2N5O2 and a molecular weight of 433.42 g/mol. Its IUPAC name is [(E)-N'-[5-(2-fluorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 4-fluorobenzenecarboximidate.

Molecular Properties

Compound Name[(E)-N'-[5-(2-fluorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 4-fluorobenzenecarboximidate
PubChem CID138515025
Molecular FormulaC23H17F2N5O2
Molecular Weight433.42 g/mol
Exact Mass433.14
IUPAC Name[(E)-N'-[5-(2-fluorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 4-fluorobenzenecarboximidate
SMILES[H]/N=C(/O/C(N)=N/C1N=C(c2ccccc2F)c2ccccc2NC1=O)c1ccc(F)cc1
InChIInChI=1S/C23H17F2N5O2/c24-14-11-9-13(10-12-14)20(26)32-23(27)30-21-22(31)28-18-8-4-2-6-16(18)19(29-21)15-5-1-3-7-17(15)25/h1-12,21,26H,(H2,27,30)(H,28,31)/b26-20+
InChIKeyZFZYJBUVCSKJLV-LHLOQNFPSA-N
XLogP3.44
TPSA112.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.42
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E)-N'-[5-(2-fluorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 4-fluorobenzenecarboximidate?
The IUPAC name of [(E)-N'-[5-(2-fluorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 4-fluorobenzenecarboximidate (CID 138515025) is [(E)-N'-[5-(2-fluorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 4-fluorobenzenecarboximidate.
What is the SMILES notation for [(E)-N'-[5-(2-fluorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 4-fluorobenzenecarboximidate?
The canonical SMILES for [(E)-N'-[5-(2-fluorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 4-fluorobenzenecarboximidate is [H]/N=C(/O/C(N)=N/C1N=C(c2ccccc2F)c2ccccc2NC1=O)c1ccc(F)cc1.
What is the InChIKey of [(E)-N'-[5-(2-fluorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 4-fluorobenzenecarboximidate?
The InChIKey is ZFZYJBUVCSKJLV-LHLOQNFPSA-N. The full InChI is InChI=1S/C23H17F2N5O2/c24-14-11-9-13(10-12-14)20(26)32-23(27)30-21-22(31)28-18-8-4-2-6-16(18)19(29-21)15-5-1-3-7-17(15)25/h1-12,21,26H,(H2,27,30)(H,28,31)/b26-20+.
What are the key properties of [(E)-N'-[5-(2-fluorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 4-fluorobenzenecarboximidate?
[(E)-N'-[5-(2-fluorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 4-fluorobenzenecarboximidate has a molecular weight of 433.42 g/mol, XLogP of 3.44, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-N'-[5-(2-fluorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 4-fluorobenzenecarboximidate is sourced from PubChem (CID 138515025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).