1-[3-(4-fluorophenyl)prop-2-ynyl]-1,4-diazepan-5-one

C14H15FN2O — CID 97237974

IUPAC1-[3-(4-fluorophenyl)prop-2-ynyl]-1,4-diazepan-5-one
SMILESO=C1CCN(CC#Cc2ccc(F)cc2)CCN1
InChIInChI=1S/C14H15FN2O/c15-13-5-3-12(4-6-13)2-1-9-17-10-7-14(18)16-8-11-17/h3-6H,7-11H2,(H,16,18)
InChIKeyNJIXAWPIVCBHCY-UHFFFAOYSA-N
MW246.28 g/mol
LogP1.00
Rot. Bonds1

About 1-[3-(4-fluorophenyl)prop-2-ynyl]-1,4-diazepan-5-one

1-[3-(4-fluorophenyl)prop-2-ynyl]-1,4-diazepan-5-one (PubChem CID 97237974) has the molecular formula C14H15FN2O and a molecular weight of 246.28 g/mol. Its IUPAC name is 1-[3-(4-fluorophenyl)prop-2-ynyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[3-(4-fluorophenyl)prop-2-ynyl]-1,4-diazepan-5-one
PubChem CID97237974
Molecular FormulaC14H15FN2O
Molecular Weight246.28 g/mol
Exact Mass246.12
IUPAC Name1-[3-(4-fluorophenyl)prop-2-ynyl]-1,4-diazepan-5-one
SMILESO=C1CCN(CC#Cc2ccc(F)cc2)CCN1
InChIInChI=1S/C14H15FN2O/c15-13-5-3-12(4-6-13)2-1-9-17-10-7-14(18)16-8-11-17/h3-6H,7-11H2,(H,16,18)
InChIKeyNJIXAWPIVCBHCY-UHFFFAOYSA-N
XLogP1.00
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.28
LogP ≤ 51.00
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 1-[3-(4-fluorophenyl)prop-2-ynyl]-1,4-diazepan-5-one?
The IUPAC name of 1-[3-(4-fluorophenyl)prop-2-ynyl]-1,4-diazepan-5-one (CID 97237974) is 1-[3-(4-fluorophenyl)prop-2-ynyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[3-(4-fluorophenyl)prop-2-ynyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[3-(4-fluorophenyl)prop-2-ynyl]-1,4-diazepan-5-one is O=C1CCN(CC#Cc2ccc(F)cc2)CCN1.
What is the InChIKey of 1-[3-(4-fluorophenyl)prop-2-ynyl]-1,4-diazepan-5-one?
The InChIKey is NJIXAWPIVCBHCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2O/c15-13-5-3-12(4-6-13)2-1-9-17-10-7-14(18)16-8-11-17/h3-6H,7-11H2,(H,16,18).
What are the key properties of 1-[3-(4-fluorophenyl)prop-2-ynyl]-1,4-diazepan-5-one?
1-[3-(4-fluorophenyl)prop-2-ynyl]-1,4-diazepan-5-one has a molecular weight of 246.28 g/mol, XLogP of 1.00, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-fluorophenyl)prop-2-ynyl]-1,4-diazepan-5-one is sourced from PubChem (CID 97237974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).