4-[4-(aminomethyl)-2,3-difluorophenyl]-1-methyl-1,4-diazepan-2-one

C13H17F2N3O — CID 107933081

IUPAC4-[4-(aminomethyl)-2,3-difluorophenyl]-1-methyl-1,4-diazepan-2-one
SMILESCN1CCCN(c2ccc(CN)c(F)c2F)CC1=O
InChIInChI=1S/C13H17F2N3O/c1-17-5-2-6-18(8-11(17)19)10-4-3-9(7-16)12(14)13(10)15/h3-4H,2,5-8,16H2,1H3
InChIKeyRAQYCDGTJUPDHH-UHFFFAOYSA-N
MW269.30 g/mol
LogP1.09
Rot. Bonds2

About 4-[4-(aminomethyl)-2,3-difluorophenyl]-1-methyl-1,4-diazepan-2-one

4-[4-(aminomethyl)-2,3-difluorophenyl]-1-methyl-1,4-diazepan-2-one (PubChem CID 107933081) has the molecular formula C13H17F2N3O and a molecular weight of 269.30 g/mol. Its IUPAC name is 4-[4-(aminomethyl)-2,3-difluorophenyl]-1-methyl-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-[4-(aminomethyl)-2,3-difluorophenyl]-1-methyl-1,4-diazepan-2-one
PubChem CID107933081
Molecular FormulaC13H17F2N3O
Molecular Weight269.30 g/mol
Exact Mass269.13
IUPAC Name4-[4-(aminomethyl)-2,3-difluorophenyl]-1-methyl-1,4-diazepan-2-one
SMILESCN1CCCN(c2ccc(CN)c(F)c2F)CC1=O
InChIInChI=1S/C13H17F2N3O/c1-17-5-2-6-18(8-11(17)19)10-4-3-9(7-16)12(14)13(10)15/h3-4H,2,5-8,16H2,1H3
InChIKeyRAQYCDGTJUPDHH-UHFFFAOYSA-N
XLogP1.09
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(aminomethyl)-2,3-difluorophenyl]-1-methyl-1,4-diazepan-2-one?
The IUPAC name of 4-[4-(aminomethyl)-2,3-difluorophenyl]-1-methyl-1,4-diazepan-2-one (CID 107933081) is 4-[4-(aminomethyl)-2,3-difluorophenyl]-1-methyl-1,4-diazepan-2-one.
What is the SMILES notation for 4-[4-(aminomethyl)-2,3-difluorophenyl]-1-methyl-1,4-diazepan-2-one?
The canonical SMILES for 4-[4-(aminomethyl)-2,3-difluorophenyl]-1-methyl-1,4-diazepan-2-one is CN1CCCN(c2ccc(CN)c(F)c2F)CC1=O.
What is the InChIKey of 4-[4-(aminomethyl)-2,3-difluorophenyl]-1-methyl-1,4-diazepan-2-one?
The InChIKey is RAQYCDGTJUPDHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2N3O/c1-17-5-2-6-18(8-11(17)19)10-4-3-9(7-16)12(14)13(10)15/h3-4H,2,5-8,16H2,1H3.
What are the key properties of 4-[4-(aminomethyl)-2,3-difluorophenyl]-1-methyl-1,4-diazepan-2-one?
4-[4-(aminomethyl)-2,3-difluorophenyl]-1-methyl-1,4-diazepan-2-one has a molecular weight of 269.30 g/mol, XLogP of 1.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(aminomethyl)-2,3-difluorophenyl]-1-methyl-1,4-diazepan-2-one is sourced from PubChem (CID 107933081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).