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

C18H13FN2O — CID 89276170

IUPAC7-ethynyl-5-(2-fluorophenyl)-1-methyl-3H-1,4-benzodiazepin-2-one
SMILESC#Cc1ccc2c(c1)C(c1ccccc1F)=NCC(=O)N2C
InChIInChI=1S/C18H13FN2O/c1-3-12-8-9-16-14(10-12)18(20-11-17(22)21(16)2)13-6-4-5-7-15(13)19/h1,4-10H,11H2,2H3
InChIKeyIRYAGFJMRZLHGE-UHFFFAOYSA-N
MW292.31 g/mol
LogP2.62
Rot. Bonds1

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

7-ethynyl-5-(2-fluorophenyl)-1-methyl-3H-1,4-benzodiazepin-2-one (PubChem CID 89276170) has the molecular formula C18H13FN2O and a molecular weight of 292.31 g/mol. Its IUPAC name is 7-ethynyl-5-(2-fluorophenyl)-1-methyl-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name7-ethynyl-5-(2-fluorophenyl)-1-methyl-3H-1,4-benzodiazepin-2-one
PubChem CID89276170
Molecular FormulaC18H13FN2O
Molecular Weight292.31 g/mol
Exact Mass292.10
IUPAC Name7-ethynyl-5-(2-fluorophenyl)-1-methyl-3H-1,4-benzodiazepin-2-one
SMILESC#Cc1ccc2c(c1)C(c1ccccc1F)=NCC(=O)N2C
InChIInChI=1S/C18H13FN2O/c1-3-12-8-9-16-14(10-12)18(20-11-17(22)21(16)2)13-6-4-5-7-15(13)19/h1,4-10H,11H2,2H3
InChIKeyIRYAGFJMRZLHGE-UHFFFAOYSA-N
XLogP2.62
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.31
LogP ≤ 52.62
H-Bond Donors ≤ 50
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-methyl-3H-1,4-benzodiazepin-2-one?
The IUPAC name of 7-ethynyl-5-(2-fluorophenyl)-1-methyl-3H-1,4-benzodiazepin-2-one (CID 89276170) is 7-ethynyl-5-(2-fluorophenyl)-1-methyl-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 7-ethynyl-5-(2-fluorophenyl)-1-methyl-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for 7-ethynyl-5-(2-fluorophenyl)-1-methyl-3H-1,4-benzodiazepin-2-one is C#Cc1ccc2c(c1)C(c1ccccc1F)=NCC(=O)N2C.
What is the InChIKey of 7-ethynyl-5-(2-fluorophenyl)-1-methyl-3H-1,4-benzodiazepin-2-one?
The InChIKey is IRYAGFJMRZLHGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN2O/c1-3-12-8-9-16-14(10-12)18(20-11-17(22)21(16)2)13-6-4-5-7-15(13)19/h1,4-10H,11H2,2H3.
What are the key properties of 7-ethynyl-5-(2-fluorophenyl)-1-methyl-3H-1,4-benzodiazepin-2-one?
7-ethynyl-5-(2-fluorophenyl)-1-methyl-3H-1,4-benzodiazepin-2-one has a molecular weight of 292.31 g/mol, XLogP of 2.62, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethynyl-5-(2-fluorophenyl)-1-methyl-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 89276170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).