1-[(3-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodiazepine-2-carbaldehyde

C17H15FN2O — CID 175235688

IUPAC1-[(3-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodiazepine-2-carbaldehyde
SMILESO=CC1CN=Cc2ccccc2N1Cc1cccc(F)c1
InChIInChI=1S/C17H15FN2O/c18-15-6-3-4-13(8-15)11-20-16(12-21)10-19-9-14-5-1-2-7-17(14)20/h1-9,12,16H,10-11H2
InChIKeyFQBANFBJFOCCEO-UHFFFAOYSA-N
MW282.32 g/mol
LogP2.83
Rot. Bonds3

About 1-[(3-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodiazepine-2-carbaldehyde

1-[(3-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodiazepine-2-carbaldehyde (PubChem CID 175235688) has the molecular formula C17H15FN2O and a molecular weight of 282.32 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodiazepine-2-carbaldehyde.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodiazepine-2-carbaldehyde
PubChem CID175235688
Molecular FormulaC17H15FN2O
Molecular Weight282.32 g/mol
Exact Mass282.12
IUPAC Name1-[(3-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodiazepine-2-carbaldehyde
SMILESO=CC1CN=Cc2ccccc2N1Cc1cccc(F)c1
InChIInChI=1S/C17H15FN2O/c18-15-6-3-4-13(8-15)11-20-16(12-21)10-19-9-14-5-1-2-7-17(14)20/h1-9,12,16H,10-11H2
InChIKeyFQBANFBJFOCCEO-UHFFFAOYSA-N
XLogP2.83
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodiazepine-2-carbaldehyde?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodiazepine-2-carbaldehyde (CID 175235688) is 1-[(3-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodiazepine-2-carbaldehyde.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodiazepine-2-carbaldehyde?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodiazepine-2-carbaldehyde is O=CC1CN=Cc2ccccc2N1Cc1cccc(F)c1.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodiazepine-2-carbaldehyde?
The InChIKey is FQBANFBJFOCCEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2O/c18-15-6-3-4-13(8-15)11-20-16(12-21)10-19-9-14-5-1-2-7-17(14)20/h1-9,12,16H,10-11H2.
What are the key properties of 1-[(3-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodiazepine-2-carbaldehyde?
1-[(3-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodiazepine-2-carbaldehyde has a molecular weight of 282.32 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodiazepine-2-carbaldehyde is sourced from PubChem (CID 175235688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).