1-(2-amino-5-fluorophenyl)-1,4-diazepan-5-one

C11H14FN3O — CID 63003752

IUPAC1-(2-amino-5-fluorophenyl)-1,4-diazepan-5-one
SMILESNc1ccc(F)cc1N1CCNC(=O)CC1
InChIInChI=1S/C11H14FN3O/c12-8-1-2-9(13)10(7-8)15-5-3-11(16)14-4-6-15/h1-2,7H,3-6,13H2,(H,14,16)
InChIKeyQNLZWVBTLTUMLA-UHFFFAOYSA-N
MW223.25 g/mol
LogP0.73
Rot. Bonds1

About 1-(2-amino-5-fluorophenyl)-1,4-diazepan-5-one

1-(2-amino-5-fluorophenyl)-1,4-diazepan-5-one (PubChem CID 63003752) has the molecular formula C11H14FN3O and a molecular weight of 223.25 g/mol. Its IUPAC name is 1-(2-amino-5-fluorophenyl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-(2-amino-5-fluorophenyl)-1,4-diazepan-5-one
PubChem CID63003752
Molecular FormulaC11H14FN3O
Molecular Weight223.25 g/mol
Exact Mass223.11
IUPAC Name1-(2-amino-5-fluorophenyl)-1,4-diazepan-5-one
SMILESNc1ccc(F)cc1N1CCNC(=O)CC1
InChIInChI=1S/C11H14FN3O/c12-8-1-2-9(13)10(7-8)15-5-3-11(16)14-4-6-15/h1-2,7H,3-6,13H2,(H,14,16)
InChIKeyQNLZWVBTLTUMLA-UHFFFAOYSA-N
XLogP0.73
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.25
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-5-fluorophenyl)-1,4-diazepan-5-one?
The IUPAC name of 1-(2-amino-5-fluorophenyl)-1,4-diazepan-5-one (CID 63003752) is 1-(2-amino-5-fluorophenyl)-1,4-diazepan-5-one.
What is the SMILES notation for 1-(2-amino-5-fluorophenyl)-1,4-diazepan-5-one?
The canonical SMILES for 1-(2-amino-5-fluorophenyl)-1,4-diazepan-5-one is Nc1ccc(F)cc1N1CCNC(=O)CC1.
What is the InChIKey of 1-(2-amino-5-fluorophenyl)-1,4-diazepan-5-one?
The InChIKey is QNLZWVBTLTUMLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FN3O/c12-8-1-2-9(13)10(7-8)15-5-3-11(16)14-4-6-15/h1-2,7H,3-6,13H2,(H,14,16).
What are the key properties of 1-(2-amino-5-fluorophenyl)-1,4-diazepan-5-one?
1-(2-amino-5-fluorophenyl)-1,4-diazepan-5-one has a molecular weight of 223.25 g/mol, XLogP of 0.73, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-5-fluorophenyl)-1,4-diazepan-5-one is sourced from PubChem (CID 63003752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).