1-[4-(aminomethyl)-2,6-difluorophenyl]-1,4-diazepan-5-one

C12H15F2N3O — CID 63077166

IUPAC1-[4-(aminomethyl)-2,6-difluorophenyl]-1,4-diazepan-5-one
SMILESNCc1cc(F)c(N2CCNC(=O)CC2)c(F)c1
InChIInChI=1S/C12H15F2N3O/c13-9-5-8(7-15)6-10(14)12(9)17-3-1-11(18)16-2-4-17/h5-6H,1-4,7,15H2,(H,16,18)
InChIKeyVJYZONSYIVIALY-UHFFFAOYSA-N
MW255.27 g/mol
LogP0.75
Rot. Bonds2

About 1-[4-(aminomethyl)-2,6-difluorophenyl]-1,4-diazepan-5-one

1-[4-(aminomethyl)-2,6-difluorophenyl]-1,4-diazepan-5-one (PubChem CID 63077166) has the molecular formula C12H15F2N3O and a molecular weight of 255.27 g/mol. Its IUPAC name is 1-[4-(aminomethyl)-2,6-difluorophenyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[4-(aminomethyl)-2,6-difluorophenyl]-1,4-diazepan-5-one
PubChem CID63077166
Molecular FormulaC12H15F2N3O
Molecular Weight255.27 g/mol
Exact Mass255.12
IUPAC Name1-[4-(aminomethyl)-2,6-difluorophenyl]-1,4-diazepan-5-one
SMILESNCc1cc(F)c(N2CCNC(=O)CC2)c(F)c1
InChIInChI=1S/C12H15F2N3O/c13-9-5-8(7-15)6-10(14)12(9)17-3-1-11(18)16-2-4-17/h5-6H,1-4,7,15H2,(H,16,18)
InChIKeyVJYZONSYIVIALY-UHFFFAOYSA-N
XLogP0.75
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(aminomethyl)-2,6-difluorophenyl]-1,4-diazepan-5-one?
The IUPAC name of 1-[4-(aminomethyl)-2,6-difluorophenyl]-1,4-diazepan-5-one (CID 63077166) is 1-[4-(aminomethyl)-2,6-difluorophenyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[4-(aminomethyl)-2,6-difluorophenyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[4-(aminomethyl)-2,6-difluorophenyl]-1,4-diazepan-5-one is NCc1cc(F)c(N2CCNC(=O)CC2)c(F)c1.
What is the InChIKey of 1-[4-(aminomethyl)-2,6-difluorophenyl]-1,4-diazepan-5-one?
The InChIKey is VJYZONSYIVIALY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2N3O/c13-9-5-8(7-15)6-10(14)12(9)17-3-1-11(18)16-2-4-17/h5-6H,1-4,7,15H2,(H,16,18).
What are the key properties of 1-[4-(aminomethyl)-2,6-difluorophenyl]-1,4-diazepan-5-one?
1-[4-(aminomethyl)-2,6-difluorophenyl]-1,4-diazepan-5-one has a molecular weight of 255.27 g/mol, XLogP of 0.75, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(aminomethyl)-2,6-difluorophenyl]-1,4-diazepan-5-one is sourced from PubChem (CID 63077166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).