[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 6-fluoropyridine-3-carboximidate

C22H17FN6O2 — CID 138514898

IUPAC[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 6-fluoropyridine-3-carboximidate
SMILES[H]/N=C(/O/C(N)=N/C1N=C(c2ccccc2)c2ccccc2NC1=O)c1ccc(F)nc1
InChIInChI=1S/C22H17FN6O2/c23-17-11-10-14(12-26-17)19(24)31-22(25)29-20-21(30)27-16-9-5-4-8-15(16)18(28-20)13-6-2-1-3-7-13/h1-12,20,24H,(H2,25,29)(H,27,30)/b24-19+
InChIKeyIMNNBQCNSJLRLA-LYBHJNIJSA-N
MW416.42 g/mol
LogP2.69
Rot. Bonds3

About [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 6-fluoropyridine-3-carboximidate

[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 6-fluoropyridine-3-carboximidate (PubChem CID 138514898) has the molecular formula C22H17FN6O2 and a molecular weight of 416.42 g/mol. Its IUPAC name is [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 6-fluoropyridine-3-carboximidate.

Molecular Properties

Compound Name[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 6-fluoropyridine-3-carboximidate
PubChem CID138514898
Molecular FormulaC22H17FN6O2
Molecular Weight416.42 g/mol
Exact Mass416.14
IUPAC Name[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 6-fluoropyridine-3-carboximidate
SMILES[H]/N=C(/O/C(N)=N/C1N=C(c2ccccc2)c2ccccc2NC1=O)c1ccc(F)nc1
InChIInChI=1S/C22H17FN6O2/c23-17-11-10-14(12-26-17)19(24)31-22(25)29-20-21(30)27-16-9-5-4-8-15(16)18(28-20)13-6-2-1-3-7-13/h1-12,20,24H,(H2,25,29)(H,27,30)/b24-19+
InChIKeyIMNNBQCNSJLRLA-LYBHJNIJSA-N
XLogP2.69
TPSA125.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.42
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 6-fluoropyridine-3-carboximidate?
The IUPAC name of [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 6-fluoropyridine-3-carboximidate (CID 138514898) is [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 6-fluoropyridine-3-carboximidate.
What is the SMILES notation for [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 6-fluoropyridine-3-carboximidate?
The canonical SMILES for [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 6-fluoropyridine-3-carboximidate is [H]/N=C(/O/C(N)=N/C1N=C(c2ccccc2)c2ccccc2NC1=O)c1ccc(F)nc1.
What is the InChIKey of [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 6-fluoropyridine-3-carboximidate?
The InChIKey is IMNNBQCNSJLRLA-LYBHJNIJSA-N. The full InChI is InChI=1S/C22H17FN6O2/c23-17-11-10-14(12-26-17)19(24)31-22(25)29-20-21(30)27-16-9-5-4-8-15(16)18(28-20)13-6-2-1-3-7-13/h1-12,20,24H,(H2,25,29)(H,27,30)/b24-19+.
What are the key properties of [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 6-fluoropyridine-3-carboximidate?
[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 6-fluoropyridine-3-carboximidate has a molecular weight of 416.42 g/mol, XLogP of 2.69, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 6-fluoropyridine-3-carboximidate is sourced from PubChem (CID 138514898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).