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

C11H12FN5O — CID 91383659

IUPAC1-(4-azido-2-fluorophenyl)-1,4-diazepan-5-one
SMILES[N-]=[N+]=Nc1ccc(N2CCNC(=O)CC2)c(F)c1
InChIInChI=1S/C11H12FN5O/c12-9-7-8(15-16-13)1-2-10(9)17-5-3-11(18)14-4-6-17/h1-2,7H,3-6H2,(H,14,18)
InChIKeyMYANCBQPDYMQBO-UHFFFAOYSA-N
MW249.25 g/mol
LogP2.09
Rot. Bonds2

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

1-(4-azido-2-fluorophenyl)-1,4-diazepan-5-one (PubChem CID 91383659) has the molecular formula C11H12FN5O and a molecular weight of 249.25 g/mol. Its IUPAC name is 1-(4-azido-2-fluorophenyl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-(4-azido-2-fluorophenyl)-1,4-diazepan-5-one
PubChem CID91383659
Molecular FormulaC11H12FN5O
Molecular Weight249.25 g/mol
Exact Mass249.10
IUPAC Name1-(4-azido-2-fluorophenyl)-1,4-diazepan-5-one
SMILES[N-]=[N+]=Nc1ccc(N2CCNC(=O)CC2)c(F)c1
InChIInChI=1S/C11H12FN5O/c12-9-7-8(15-16-13)1-2-10(9)17-5-3-11(18)14-4-6-17/h1-2,7H,3-6H2,(H,14,18)
InChIKeyMYANCBQPDYMQBO-UHFFFAOYSA-N
XLogP2.09
TPSA81.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.25
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-azido-2-fluorophenyl)-1,4-diazepan-5-one?
The IUPAC name of 1-(4-azido-2-fluorophenyl)-1,4-diazepan-5-one (CID 91383659) is 1-(4-azido-2-fluorophenyl)-1,4-diazepan-5-one.
What is the SMILES notation for 1-(4-azido-2-fluorophenyl)-1,4-diazepan-5-one?
The canonical SMILES for 1-(4-azido-2-fluorophenyl)-1,4-diazepan-5-one is [N-]=[N+]=Nc1ccc(N2CCNC(=O)CC2)c(F)c1.
What is the InChIKey of 1-(4-azido-2-fluorophenyl)-1,4-diazepan-5-one?
The InChIKey is MYANCBQPDYMQBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN5O/c12-9-7-8(15-16-13)1-2-10(9)17-5-3-11(18)14-4-6-17/h1-2,7H,3-6H2,(H,14,18).
What are the key properties of 1-(4-azido-2-fluorophenyl)-1,4-diazepan-5-one?
1-(4-azido-2-fluorophenyl)-1,4-diazepan-5-one has a molecular weight of 249.25 g/mol, XLogP of 2.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-azido-2-fluorophenyl)-1,4-diazepan-5-one is sourced from PubChem (CID 91383659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).