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

C20H18FN5O2 — CID 138514880

IUPAC[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 1-fluorocyclopropane-1-carboximidate
SMILES[H]/N=C(/O/C(N)=N/C1N=C(c2ccccc2)c2ccccc2NC1=O)C1(F)CC1
InChIInChI=1S/C20H18FN5O2/c21-20(10-11-20)18(22)28-19(23)26-16-17(27)24-14-9-5-4-8-13(14)15(25-16)12-6-2-1-3-7-12/h1-9,16,22H,10-11H2,(H2,23,26)(H,24,27)/b22-18+
InChIKeyJXEJCDLTOHOTGH-RELWKKBWSA-N
MW379.40 g/mol
LogP2.61
Rot. Bonds3

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

[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 1-fluorocyclopropane-1-carboximidate (PubChem CID 138514880) has the molecular formula C20H18FN5O2 and a molecular weight of 379.40 g/mol. Its IUPAC name is [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 1-fluorocyclopropane-1-carboximidate.

Molecular Properties

Compound Name[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 1-fluorocyclopropane-1-carboximidate
PubChem CID138514880
Molecular FormulaC20H18FN5O2
Molecular Weight379.40 g/mol
Exact Mass379.14
IUPAC Name[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 1-fluorocyclopropane-1-carboximidate
SMILES[H]/N=C(/O/C(N)=N/C1N=C(c2ccccc2)c2ccccc2NC1=O)C1(F)CC1
InChIInChI=1S/C20H18FN5O2/c21-20(10-11-20)18(22)28-19(23)26-16-17(27)24-14-9-5-4-8-13(14)15(25-16)12-6-2-1-3-7-12/h1-9,16,22H,10-11H2,(H2,23,26)(H,24,27)/b22-18+
InChIKeyJXEJCDLTOHOTGH-RELWKKBWSA-N
XLogP2.61
TPSA112.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.40
LogP ≤ 52.61
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] 1-fluorocyclopropane-1-carboximidate?
The IUPAC name of [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 1-fluorocyclopropane-1-carboximidate (CID 138514880) is [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 1-fluorocyclopropane-1-carboximidate.
What is the SMILES notation for [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 1-fluorocyclopropane-1-carboximidate?
The canonical SMILES for [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 1-fluorocyclopropane-1-carboximidate is [H]/N=C(/O/C(N)=N/C1N=C(c2ccccc2)c2ccccc2NC1=O)C1(F)CC1.
What is the InChIKey of [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 1-fluorocyclopropane-1-carboximidate?
The InChIKey is JXEJCDLTOHOTGH-RELWKKBWSA-N. The full InChI is InChI=1S/C20H18FN5O2/c21-20(10-11-20)18(22)28-19(23)26-16-17(27)24-14-9-5-4-8-13(14)15(25-16)12-6-2-1-3-7-12/h1-9,16,22H,10-11H2,(H2,23,26)(H,24,27)/b22-18+.
What are the key properties of [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 1-fluorocyclopropane-1-carboximidate?
[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 1-fluorocyclopropane-1-carboximidate has a molecular weight of 379.40 g/mol, XLogP of 2.61, 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] 1-fluorocyclopropane-1-carboximidate is sourced from PubChem (CID 138514880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).