4-benzyl-3-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one

C22H19FN2O — CID 56930705

IUPAC4-benzyl-3-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESO=C1Nc2ccccc2CN(Cc2ccccc2)C1c1ccc(F)cc1
InChIInChI=1S/C22H19FN2O/c23-19-12-10-17(11-13-19)21-22(26)24-20-9-5-4-8-18(20)15-25(21)14-16-6-2-1-3-7-16/h1-13,21H,14-15H2,(H,24,26)
InChIKeyOCRZWVVBMGSTFM-UHFFFAOYSA-N
MW346.41 g/mol
LogP4.52
Rot. Bonds3

About 4-benzyl-3-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one

4-benzyl-3-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one (PubChem CID 56930705) has the molecular formula C22H19FN2O and a molecular weight of 346.41 g/mol. Its IUPAC name is 4-benzyl-3-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name4-benzyl-3-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
PubChem CID56930705
Molecular FormulaC22H19FN2O
Molecular Weight346.41 g/mol
Exact Mass346.15
IUPAC Name4-benzyl-3-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESO=C1Nc2ccccc2CN(Cc2ccccc2)C1c1ccc(F)cc1
InChIInChI=1S/C22H19FN2O/c23-19-12-10-17(11-13-19)21-22(26)24-20-9-5-4-8-18(20)15-25(21)14-16-6-2-1-3-7-16/h1-13,21H,14-15H2,(H,24,26)
InChIKeyOCRZWVVBMGSTFM-UHFFFAOYSA-N
XLogP4.52
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The IUPAC name of 4-benzyl-3-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one (CID 56930705) is 4-benzyl-3-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 4-benzyl-3-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The canonical SMILES for 4-benzyl-3-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one is O=C1Nc2ccccc2CN(Cc2ccccc2)C1c1ccc(F)cc1.
What is the InChIKey of 4-benzyl-3-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The InChIKey is OCRZWVVBMGSTFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN2O/c23-19-12-10-17(11-13-19)21-22(26)24-20-9-5-4-8-18(20)15-25(21)14-16-6-2-1-3-7-16/h1-13,21H,14-15H2,(H,24,26).
What are the key properties of 4-benzyl-3-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
4-benzyl-3-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one has a molecular weight of 346.41 g/mol, XLogP of 4.52, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 56930705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).