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

C19H16F3N5O2 — CID 138515369

IUPAC[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 3,3,3-trifluoropropanimidate
SMILES[H]/N=C(\CC(F)(F)F)O/C(N)=N/C1N=C(c2ccccc2)c2ccccc2NC1=O
InChIInChI=1S/C19H16F3N5O2/c20-19(21,22)10-14(23)29-18(24)27-16-17(28)25-13-9-5-4-8-12(13)15(26-16)11-6-2-1-3-7-11/h1-9,16,23H,10H2,(H2,24,27)(H,25,28)/b23-14+
InChIKeyIPPZEAYTRKFTRM-OEAKJJBVSA-N
MW403.36 g/mol
LogP3.06
Rot. Bonds3

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

[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 3,3,3-trifluoropropanimidate (PubChem CID 138515369) has the molecular formula C19H16F3N5O2 and a molecular weight of 403.36 g/mol. Its IUPAC name is [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 3,3,3-trifluoropropanimidate.

Molecular Properties

Compound Name[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 3,3,3-trifluoropropanimidate
PubChem CID138515369
Molecular FormulaC19H16F3N5O2
Molecular Weight403.36 g/mol
Exact Mass403.13
IUPAC Name[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 3,3,3-trifluoropropanimidate
SMILES[H]/N=C(\CC(F)(F)F)O/C(N)=N/C1N=C(c2ccccc2)c2ccccc2NC1=O
InChIInChI=1S/C19H16F3N5O2/c20-19(21,22)10-14(23)29-18(24)27-16-17(28)25-13-9-5-4-8-12(13)15(26-16)11-6-2-1-3-7-11/h1-9,16,23H,10H2,(H2,24,27)(H,25,28)/b23-14+
InChIKeyIPPZEAYTRKFTRM-OEAKJJBVSA-N
XLogP3.06
TPSA112.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.36
LogP ≤ 53.06
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] 3,3,3-trifluoropropanimidate?
The IUPAC name of [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 3,3,3-trifluoropropanimidate (CID 138515369) is [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 3,3,3-trifluoropropanimidate.
What is the SMILES notation for [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 3,3,3-trifluoropropanimidate?
The canonical SMILES for [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 3,3,3-trifluoropropanimidate is [H]/N=C(\CC(F)(F)F)O/C(N)=N/C1N=C(c2ccccc2)c2ccccc2NC1=O.
What is the InChIKey of [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 3,3,3-trifluoropropanimidate?
The InChIKey is IPPZEAYTRKFTRM-OEAKJJBVSA-N. The full InChI is InChI=1S/C19H16F3N5O2/c20-19(21,22)10-14(23)29-18(24)27-16-17(28)25-13-9-5-4-8-12(13)15(26-16)11-6-2-1-3-7-11/h1-9,16,23H,10H2,(H2,24,27)(H,25,28)/b23-14+.
What are the key properties of [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 3,3,3-trifluoropropanimidate?
[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 3,3,3-trifluoropropanimidate has a molecular weight of 403.36 g/mol, XLogP of 3.06, 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] 3,3,3-trifluoropropanimidate is sourced from PubChem (CID 138515369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).