1-[2-fluoro-4-(propylaminomethyl)phenyl]-1,4-diazepan-5-one

C15H22FN3O — CID 63004486

IUPAC1-[2-fluoro-4-(propylaminomethyl)phenyl]-1,4-diazepan-5-one
SMILESCCCNCc1ccc(N2CCNC(=O)CC2)c(F)c1
InChIInChI=1S/C15H22FN3O/c1-2-6-17-11-12-3-4-14(13(16)10-12)19-8-5-15(20)18-7-9-19/h3-4,10,17H,2,5-9,11H2,1H3,(H,18,20)
InChIKeyXBGZYDXFIAMRGU-UHFFFAOYSA-N
MW279.36 g/mol
LogP1.65
Rot. Bonds5

About 1-[2-fluoro-4-(propylaminomethyl)phenyl]-1,4-diazepan-5-one

1-[2-fluoro-4-(propylaminomethyl)phenyl]-1,4-diazepan-5-one (PubChem CID 63004486) has the molecular formula C15H22FN3O and a molecular weight of 279.36 g/mol. Its IUPAC name is 1-[2-fluoro-4-(propylaminomethyl)phenyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[2-fluoro-4-(propylaminomethyl)phenyl]-1,4-diazepan-5-one
PubChem CID63004486
Molecular FormulaC15H22FN3O
Molecular Weight279.36 g/mol
Exact Mass279.17
IUPAC Name1-[2-fluoro-4-(propylaminomethyl)phenyl]-1,4-diazepan-5-one
SMILESCCCNCc1ccc(N2CCNC(=O)CC2)c(F)c1
InChIInChI=1S/C15H22FN3O/c1-2-6-17-11-12-3-4-14(13(16)10-12)19-8-5-15(20)18-7-9-19/h3-4,10,17H,2,5-9,11H2,1H3,(H,18,20)
InChIKeyXBGZYDXFIAMRGU-UHFFFAOYSA-N
XLogP1.65
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-(propylaminomethyl)phenyl]-1,4-diazepan-5-one?
The IUPAC name of 1-[2-fluoro-4-(propylaminomethyl)phenyl]-1,4-diazepan-5-one (CID 63004486) is 1-[2-fluoro-4-(propylaminomethyl)phenyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[2-fluoro-4-(propylaminomethyl)phenyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[2-fluoro-4-(propylaminomethyl)phenyl]-1,4-diazepan-5-one is CCCNCc1ccc(N2CCNC(=O)CC2)c(F)c1.
What is the InChIKey of 1-[2-fluoro-4-(propylaminomethyl)phenyl]-1,4-diazepan-5-one?
The InChIKey is XBGZYDXFIAMRGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FN3O/c1-2-6-17-11-12-3-4-14(13(16)10-12)19-8-5-15(20)18-7-9-19/h3-4,10,17H,2,5-9,11H2,1H3,(H,18,20).
What are the key properties of 1-[2-fluoro-4-(propylaminomethyl)phenyl]-1,4-diazepan-5-one?
1-[2-fluoro-4-(propylaminomethyl)phenyl]-1,4-diazepan-5-one has a molecular weight of 279.36 g/mol, XLogP of 1.65, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-4-(propylaminomethyl)phenyl]-1,4-diazepan-5-one is sourced from PubChem (CID 63004486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).