4-[8-[2-(4-fluorophenyl)ethynyl]-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]pyridine-2-carbonitrile

C23H13FN4O — CID 118577326

IUPAC4-[8-[2-(4-fluorophenyl)ethynyl]-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]pyridine-2-carbonitrile
SMILESN#Cc1cc(C2=Nc3ccc(C#Cc4ccc(F)cc4)cc3NC(=O)C2)ccn1
InChIInChI=1S/C23H13FN4O/c24-18-6-3-15(4-7-18)1-2-16-5-8-20-22(11-16)28-23(29)13-21(27-20)17-9-10-26-19(12-17)14-25/h3-12H,13H2,(H,28,29)
InChIKeyOAZBKPNJKVDONO-UHFFFAOYSA-N
MW380.38 g/mol
LogP3.96
Rot. Bonds1

About 4-[8-[2-(4-fluorophenyl)ethynyl]-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]pyridine-2-carbonitrile

4-[8-[2-(4-fluorophenyl)ethynyl]-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]pyridine-2-carbonitrile (PubChem CID 118577326) has the molecular formula C23H13FN4O and a molecular weight of 380.38 g/mol. Its IUPAC name is 4-[8-[2-(4-fluorophenyl)ethynyl]-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name4-[8-[2-(4-fluorophenyl)ethynyl]-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]pyridine-2-carbonitrile
PubChem CID118577326
Molecular FormulaC23H13FN4O
Molecular Weight380.38 g/mol
Exact Mass380.11
IUPAC Name4-[8-[2-(4-fluorophenyl)ethynyl]-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]pyridine-2-carbonitrile
SMILESN#Cc1cc(C2=Nc3ccc(C#Cc4ccc(F)cc4)cc3NC(=O)C2)ccn1
InChIInChI=1S/C23H13FN4O/c24-18-6-3-15(4-7-18)1-2-16-5-8-20-22(11-16)28-23(29)13-21(27-20)17-9-10-26-19(12-17)14-25/h3-12H,13H2,(H,28,29)
InChIKeyOAZBKPNJKVDONO-UHFFFAOYSA-N
XLogP3.96
TPSA78.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.38
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[8-[2-(4-fluorophenyl)ethynyl]-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]pyridine-2-carbonitrile?
The IUPAC name of 4-[8-[2-(4-fluorophenyl)ethynyl]-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]pyridine-2-carbonitrile (CID 118577326) is 4-[8-[2-(4-fluorophenyl)ethynyl]-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]pyridine-2-carbonitrile.
What is the SMILES notation for 4-[8-[2-(4-fluorophenyl)ethynyl]-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]pyridine-2-carbonitrile?
The canonical SMILES for 4-[8-[2-(4-fluorophenyl)ethynyl]-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]pyridine-2-carbonitrile is N#Cc1cc(C2=Nc3ccc(C#Cc4ccc(F)cc4)cc3NC(=O)C2)ccn1.
What is the InChIKey of 4-[8-[2-(4-fluorophenyl)ethynyl]-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]pyridine-2-carbonitrile?
The InChIKey is OAZBKPNJKVDONO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13FN4O/c24-18-6-3-15(4-7-18)1-2-16-5-8-20-22(11-16)28-23(29)13-21(27-20)17-9-10-26-19(12-17)14-25/h3-12H,13H2,(H,28,29).
What are the key properties of 4-[8-[2-(4-fluorophenyl)ethynyl]-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]pyridine-2-carbonitrile?
4-[8-[2-(4-fluorophenyl)ethynyl]-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]pyridine-2-carbonitrile has a molecular weight of 380.38 g/mol, XLogP of 3.96, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-[2-(4-fluorophenyl)ethynyl]-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 118577326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).