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

C23H18FN5O2 — CID 138515201

IUPAC[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 4-fluorobenzenecarboximidate
SMILES[H]/N=C(/O/C(N)=N/C1N=C(c2ccccc2)c2ccccc2NC1=O)c1ccc(F)cc1
InChIInChI=1S/C23H18FN5O2/c24-16-12-10-15(11-13-16)20(25)31-23(26)29-21-22(30)27-18-9-5-4-8-17(18)19(28-21)14-6-2-1-3-7-14/h1-13,21,25H,(H2,26,29)(H,27,30)/b25-20+
InChIKeyUMWJNNQJRMFGQD-LKUDQCMESA-N
MW415.43 g/mol
LogP3.30
Rot. Bonds3

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

[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 4-fluorobenzenecarboximidate (PubChem CID 138515201) has the molecular formula C23H18FN5O2 and a molecular weight of 415.43 g/mol. Its IUPAC name is [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 4-fluorobenzenecarboximidate.

Molecular Properties

Compound Name[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 4-fluorobenzenecarboximidate
PubChem CID138515201
Molecular FormulaC23H18FN5O2
Molecular Weight415.43 g/mol
Exact Mass415.14
IUPAC Name[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 4-fluorobenzenecarboximidate
SMILES[H]/N=C(/O/C(N)=N/C1N=C(c2ccccc2)c2ccccc2NC1=O)c1ccc(F)cc1
InChIInChI=1S/C23H18FN5O2/c24-16-12-10-15(11-13-16)20(25)31-23(26)29-21-22(30)27-18-9-5-4-8-17(18)19(28-21)14-6-2-1-3-7-14/h1-13,21,25H,(H2,26,29)(H,27,30)/b25-20+
InChIKeyUMWJNNQJRMFGQD-LKUDQCMESA-N
XLogP3.30
TPSA112.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.43
LogP ≤ 53.30
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'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 4-fluorobenzenecarboximidate?
The IUPAC name of [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 4-fluorobenzenecarboximidate (CID 138515201) is [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 4-fluorobenzenecarboximidate.
What is the SMILES notation for [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 4-fluorobenzenecarboximidate?
The canonical SMILES for [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 4-fluorobenzenecarboximidate is [H]/N=C(/O/C(N)=N/C1N=C(c2ccccc2)c2ccccc2NC1=O)c1ccc(F)cc1.
What is the InChIKey of [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 4-fluorobenzenecarboximidate?
The InChIKey is UMWJNNQJRMFGQD-LKUDQCMESA-N. The full InChI is InChI=1S/C23H18FN5O2/c24-16-12-10-15(11-13-16)20(25)31-23(26)29-21-22(30)27-18-9-5-4-8-17(18)19(28-21)14-6-2-1-3-7-14/h1-13,21,25H,(H2,26,29)(H,27,30)/b25-20+.
What are the key properties of [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 4-fluorobenzenecarboximidate?
[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 4-fluorobenzenecarboximidate has a molecular weight of 415.43 g/mol, XLogP of 3.30, 3 rotatable bonds, 3 hydrogen bond donors, and 5 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] 4-fluorobenzenecarboximidate is sourced from PubChem (CID 138515201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).