4-[[5-(aminomethyl)-2-fluorophenyl]methyl]-1,4-diazepan-2-one

C13H18FN3O — CID 65361334

IUPAC4-[[5-(aminomethyl)-2-fluorophenyl]methyl]-1,4-diazepan-2-one
SMILESNCc1ccc(F)c(CN2CCCNC(=O)C2)c1
InChIInChI=1S/C13H18FN3O/c14-12-3-2-10(7-15)6-11(12)8-17-5-1-4-16-13(18)9-17/h2-3,6H,1,4-5,7-9,15H2,(H,16,18)
InChIKeyJLPLATSBKUMXBJ-UHFFFAOYSA-N
MW251.30 g/mol
LogP0.61
Rot. Bonds3

About 4-[[5-(aminomethyl)-2-fluorophenyl]methyl]-1,4-diazepan-2-one

4-[[5-(aminomethyl)-2-fluorophenyl]methyl]-1,4-diazepan-2-one (PubChem CID 65361334) has the molecular formula C13H18FN3O and a molecular weight of 251.30 g/mol. Its IUPAC name is 4-[[5-(aminomethyl)-2-fluorophenyl]methyl]-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-[[5-(aminomethyl)-2-fluorophenyl]methyl]-1,4-diazepan-2-one
PubChem CID65361334
Molecular FormulaC13H18FN3O
Molecular Weight251.30 g/mol
Exact Mass251.14
IUPAC Name4-[[5-(aminomethyl)-2-fluorophenyl]methyl]-1,4-diazepan-2-one
SMILESNCc1ccc(F)c(CN2CCCNC(=O)C2)c1
InChIInChI=1S/C13H18FN3O/c14-12-3-2-10(7-15)6-11(12)8-17-5-1-4-16-13(18)9-17/h2-3,6H,1,4-5,7-9,15H2,(H,16,18)
InChIKeyJLPLATSBKUMXBJ-UHFFFAOYSA-N
XLogP0.61
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(aminomethyl)-2-fluorophenyl]methyl]-1,4-diazepan-2-one?
The IUPAC name of 4-[[5-(aminomethyl)-2-fluorophenyl]methyl]-1,4-diazepan-2-one (CID 65361334) is 4-[[5-(aminomethyl)-2-fluorophenyl]methyl]-1,4-diazepan-2-one.
What is the SMILES notation for 4-[[5-(aminomethyl)-2-fluorophenyl]methyl]-1,4-diazepan-2-one?
The canonical SMILES for 4-[[5-(aminomethyl)-2-fluorophenyl]methyl]-1,4-diazepan-2-one is NCc1ccc(F)c(CN2CCCNC(=O)C2)c1.
What is the InChIKey of 4-[[5-(aminomethyl)-2-fluorophenyl]methyl]-1,4-diazepan-2-one?
The InChIKey is JLPLATSBKUMXBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3O/c14-12-3-2-10(7-15)6-11(12)8-17-5-1-4-16-13(18)9-17/h2-3,6H,1,4-5,7-9,15H2,(H,16,18).
What are the key properties of 4-[[5-(aminomethyl)-2-fluorophenyl]methyl]-1,4-diazepan-2-one?
4-[[5-(aminomethyl)-2-fluorophenyl]methyl]-1,4-diazepan-2-one has a molecular weight of 251.30 g/mol, XLogP of 0.61, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(aminomethyl)-2-fluorophenyl]methyl]-1,4-diazepan-2-one is sourced from PubChem (CID 65361334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).