3,5-bis(1-fluoroprop-2-enyl)-1,2-benzodiazepin-4-one

C15H12F2N2O — CID 90083876

IUPAC3,5-bis(1-fluoroprop-2-enyl)-1,2-benzodiazepin-4-one
SMILESC=CC(F)c1nnc2ccccc2c(C(F)C=C)c1=O
InChIInChI=1S/C15H12F2N2O/c1-3-10(16)13-9-7-5-6-8-12(9)18-19-14(15(13)20)11(17)4-2/h3-8,10-11H,1-2H2
InChIKeyIOIPSEGHBCZSPB-UHFFFAOYSA-N
MW274.27 g/mol
LogP3.38
Rot. Bonds4

About 3,5-bis(1-fluoroprop-2-enyl)-1,2-benzodiazepin-4-one

3,5-bis(1-fluoroprop-2-enyl)-1,2-benzodiazepin-4-one (PubChem CID 90083876) has the molecular formula C15H12F2N2O and a molecular weight of 274.27 g/mol. Its IUPAC name is 3,5-bis(1-fluoroprop-2-enyl)-1,2-benzodiazepin-4-one.

Molecular Properties

Compound Name3,5-bis(1-fluoroprop-2-enyl)-1,2-benzodiazepin-4-one
PubChem CID90083876
Molecular FormulaC15H12F2N2O
Molecular Weight274.27 g/mol
Exact Mass274.09
IUPAC Name3,5-bis(1-fluoroprop-2-enyl)-1,2-benzodiazepin-4-one
SMILESC=CC(F)c1nnc2ccccc2c(C(F)C=C)c1=O
InChIInChI=1S/C15H12F2N2O/c1-3-10(16)13-9-7-5-6-8-12(9)18-19-14(15(13)20)11(17)4-2/h3-8,10-11H,1-2H2
InChIKeyIOIPSEGHBCZSPB-UHFFFAOYSA-N
XLogP3.38
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.27
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-bis(1-fluoroprop-2-enyl)-1,2-benzodiazepin-4-one?
The IUPAC name of 3,5-bis(1-fluoroprop-2-enyl)-1,2-benzodiazepin-4-one (CID 90083876) is 3,5-bis(1-fluoroprop-2-enyl)-1,2-benzodiazepin-4-one.
What is the SMILES notation for 3,5-bis(1-fluoroprop-2-enyl)-1,2-benzodiazepin-4-one?
The canonical SMILES for 3,5-bis(1-fluoroprop-2-enyl)-1,2-benzodiazepin-4-one is C=CC(F)c1nnc2ccccc2c(C(F)C=C)c1=O.
What is the InChIKey of 3,5-bis(1-fluoroprop-2-enyl)-1,2-benzodiazepin-4-one?
The InChIKey is IOIPSEGHBCZSPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F2N2O/c1-3-10(16)13-9-7-5-6-8-12(9)18-19-14(15(13)20)11(17)4-2/h3-8,10-11H,1-2H2.
What are the key properties of 3,5-bis(1-fluoroprop-2-enyl)-1,2-benzodiazepin-4-one?
3,5-bis(1-fluoroprop-2-enyl)-1,2-benzodiazepin-4-one has a molecular weight of 274.27 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(1-fluoroprop-2-enyl)-1,2-benzodiazepin-4-one is sourced from PubChem (CID 90083876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).