3-benzyl-8-[2-(3-fluorophenyl)ethynyl]-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one

C27H22FN3O — CID 58574781

IUPAC3-benzyl-8-[2-(3-fluorophenyl)ethynyl]-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one
SMILESO=c1c2ccc(C#Cc3cccc(F)c3)cc2nc2n1CCN(Cc1ccccc1)CC2
InChIInChI=1S/C27H22FN3O/c28-23-8-4-7-20(17-23)9-10-21-11-12-24-25(18-21)29-26-13-14-30(15-16-31(26)27(24)32)19-22-5-2-1-3-6-22/h1-8,11-12,17-18H,13-16,19H2
InChIKeyXUGIJXDBAFZPSJ-UHFFFAOYSA-N
MW423.49 g/mol
LogP3.99
Rot. Bonds2

About 3-benzyl-8-[2-(3-fluorophenyl)ethynyl]-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one

3-benzyl-8-[2-(3-fluorophenyl)ethynyl]-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one (PubChem CID 58574781) has the molecular formula C27H22FN3O and a molecular weight of 423.49 g/mol. Its IUPAC name is 3-benzyl-8-[2-(3-fluorophenyl)ethynyl]-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one.

Molecular Properties

Compound Name3-benzyl-8-[2-(3-fluorophenyl)ethynyl]-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one
PubChem CID58574781
Molecular FormulaC27H22FN3O
Molecular Weight423.49 g/mol
Exact Mass423.17
IUPAC Name3-benzyl-8-[2-(3-fluorophenyl)ethynyl]-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one
SMILESO=c1c2ccc(C#Cc3cccc(F)c3)cc2nc2n1CCN(Cc1ccccc1)CC2
InChIInChI=1S/C27H22FN3O/c28-23-8-4-7-20(17-23)9-10-21-11-12-24-25(18-21)29-26-13-14-30(15-16-31(26)27(24)32)19-22-5-2-1-3-6-22/h1-8,11-12,17-18H,13-16,19H2
InChIKeyXUGIJXDBAFZPSJ-UHFFFAOYSA-N
XLogP3.99
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 53.99
H-Bond Donors ≤ 50
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 3-benzyl-8-[2-(3-fluorophenyl)ethynyl]-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one?
The IUPAC name of 3-benzyl-8-[2-(3-fluorophenyl)ethynyl]-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one (CID 58574781) is 3-benzyl-8-[2-(3-fluorophenyl)ethynyl]-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one.
What is the SMILES notation for 3-benzyl-8-[2-(3-fluorophenyl)ethynyl]-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one?
The canonical SMILES for 3-benzyl-8-[2-(3-fluorophenyl)ethynyl]-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one is O=c1c2ccc(C#Cc3cccc(F)c3)cc2nc2n1CCN(Cc1ccccc1)CC2.
What is the InChIKey of 3-benzyl-8-[2-(3-fluorophenyl)ethynyl]-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one?
The InChIKey is XUGIJXDBAFZPSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN3O/c28-23-8-4-7-20(17-23)9-10-21-11-12-24-25(18-21)29-26-13-14-30(15-16-31(26)27(24)32)19-22-5-2-1-3-6-22/h1-8,11-12,17-18H,13-16,19H2.
What are the key properties of 3-benzyl-8-[2-(3-fluorophenyl)ethynyl]-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one?
3-benzyl-8-[2-(3-fluorophenyl)ethynyl]-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one has a molecular weight of 423.49 g/mol, XLogP of 3.99, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-8-[2-(3-fluorophenyl)ethynyl]-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one is sourced from PubChem (CID 58574781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).