7-ethynyl-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one

C17H11FN2O — CID 21065252

IUPAC7-ethynyl-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESC#Cc1ccc2c(c1)C(c1ccccc1F)=NCC(=O)N2
InChIInChI=1S/C17H11FN2O/c1-2-11-7-8-15-13(9-11)17(19-10-16(21)20-15)12-5-3-4-6-14(12)18/h1,3-9H,10H2,(H,20,21)
InChIKeyUXUCXISRVGPAJU-UHFFFAOYSA-N
MW278.29 g/mol
LogP2.60
Rot. Bonds1

About 7-ethynyl-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one

7-ethynyl-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 21065252) has the molecular formula C17H11FN2O and a molecular weight of 278.29 g/mol. Its IUPAC name is 7-ethynyl-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name7-ethynyl-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one
PubChem CID21065252
Molecular FormulaC17H11FN2O
Molecular Weight278.29 g/mol
Exact Mass278.09
IUPAC Name7-ethynyl-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESC#Cc1ccc2c(c1)C(c1ccccc1F)=NCC(=O)N2
InChIInChI=1S/C17H11FN2O/c1-2-11-7-8-15-13(9-11)17(19-10-16(21)20-15)12-5-3-4-6-14(12)18/h1,3-9H,10H2,(H,20,21)
InChIKeyUXUCXISRVGPAJU-UHFFFAOYSA-N
XLogP2.60
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.29
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 7-ethynyl-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one?
The IUPAC name of 7-ethynyl-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one (CID 21065252) is 7-ethynyl-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one.
What is the SMILES notation for 7-ethynyl-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one?
The canonical SMILES for 7-ethynyl-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one is C#Cc1ccc2c(c1)C(c1ccccc1F)=NCC(=O)N2.
What is the InChIKey of 7-ethynyl-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one?
The InChIKey is UXUCXISRVGPAJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11FN2O/c1-2-11-7-8-15-13(9-11)17(19-10-16(21)20-15)12-5-3-4-6-14(12)18/h1,3-9H,10H2,(H,20,21).
What are the key properties of 7-ethynyl-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one?
7-ethynyl-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 278.29 g/mol, XLogP of 2.60, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethynyl-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 21065252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).