[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 4-fluoro-2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)benzenecarboximidate

About [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 4-fluoro-2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)benzenecarboximidate

[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 4-fluoro-2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)benzenecarboximidate (PubChem CID 142552867) has the molecular formula C28H25FN6O3 and a molecular weight of 512.55 g/mol. Its IUPAC name is [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 4-fluoro-2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)benzenecarboximidate.

Molecular Properties

Compound Name	[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 4-fluoro-2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)benzenecarboximidate
PubChem CID	142552867
Molecular Formula	C28H25FN6O3
Molecular Weight	512.55 g/mol
Exact Mass	512.20
IUPAC Name	[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 4-fluoro-2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)benzenecarboximidate
SMILES	[H]/N=C(/O/C(N)=N/C1N=C(c2ccccc2)c2ccccc2NC1=O)c1ccc(F)cc1N1CC2CC(C1)O2
InChI	InChI=1S/C28H25FN6O3/c29-17-10-11-21(23(12-17)35-14-18-13-19(15-35)37-18)25(30)38-28(31)34-26-27(36)32-22-9-5-4-8-20(22)24(33-26)16-6-2-1-3-7-16/h1-12,18-19,26,30H,13-15H2,(H2,31,34)(H,32,36)/b30-25+
InChIKey	OIAMEPRHMSDOPV-QCWLDUFUSA-N
XLogP	3.28
TPSA	125.39 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	4
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.55
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

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-fluoro-2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)benzenecarboximidate?

The IUPAC name of [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 4-fluoro-2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)benzenecarboximidate (CID 142552867) is [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 4-fluoro-2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)benzenecarboximidate.

What is the SMILES notation for [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 4-fluoro-2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)benzenecarboximidate?

The canonical SMILES for [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 4-fluoro-2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)benzenecarboximidate is [H]/N=C(/O/C(N)=N/C1N=C(c2ccccc2)c2ccccc2NC1=O)c1ccc(F)cc1N1CC2CC(C1)O2.

What is the InChIKey of [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 4-fluoro-2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)benzenecarboximidate?

The InChIKey is OIAMEPRHMSDOPV-QCWLDUFUSA-N. The full InChI is InChI=1S/C28H25FN6O3/c29-17-10-11-21(23(12-17)35-14-18-13-19(15-35)37-18)25(30)38-28(31)34-26-27(36)32-22-9-5-4-8-20(22)24(33-26)16-6-2-1-3-7-16/h1-12,18-19,26,30H,13-15H2,(H2,31,34)(H,32,36)/b30-25+.

What are the key properties of [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 4-fluoro-2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)benzenecarboximidate?

[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 4-fluoro-2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)benzenecarboximidate has a molecular weight of 512.55 g/mol, XLogP of 3.28, 4 rotatable bonds, 3 hydrogen bond donors, and 7 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-fluoro-2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)benzenecarboximidate is sourced from PubChem (CID 142552867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).