methyl 2-[[1-[(3,4-difluorophenyl)methyl]-7-oxoazepan-4-yl]-methylamino]acetate

C17H22F2N2O3 — CID 126462115

IUPACmethyl 2-[[1-[(3,4-difluorophenyl)methyl]-7-oxoazepan-4-yl]-methylamino]acetate
SMILESCOC(=O)CN(C)C1CCC(=O)N(Cc2ccc(F)c(F)c2)CC1
InChIInChI=1S/C17H22F2N2O3/c1-20(11-17(23)24-2)13-4-6-16(22)21(8-7-13)10-12-3-5-14(18)15(19)9-12/h3,5,9,13H,4,6-8,10-11H2,1-2H3
InChIKeyAYFYNCJLALFEDA-UHFFFAOYSA-N
MW340.37 g/mol
LogP1.95
Rot. Bonds5

About methyl 2-[[1-[(3,4-difluorophenyl)methyl]-7-oxoazepan-4-yl]-methylamino]acetate

methyl 2-[[1-[(3,4-difluorophenyl)methyl]-7-oxoazepan-4-yl]-methylamino]acetate (PubChem CID 126462115) has the molecular formula C17H22F2N2O3 and a molecular weight of 340.37 g/mol. Its IUPAC name is methyl 2-[[1-[(3,4-difluorophenyl)methyl]-7-oxoazepan-4-yl]-methylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[[1-[(3,4-difluorophenyl)methyl]-7-oxoazepan-4-yl]-methylamino]acetate
PubChem CID126462115
Molecular FormulaC17H22F2N2O3
Molecular Weight340.37 g/mol
Exact Mass340.16
IUPAC Namemethyl 2-[[1-[(3,4-difluorophenyl)methyl]-7-oxoazepan-4-yl]-methylamino]acetate
SMILESCOC(=O)CN(C)C1CCC(=O)N(Cc2ccc(F)c(F)c2)CC1
InChIInChI=1S/C17H22F2N2O3/c1-20(11-17(23)24-2)13-4-6-16(22)21(8-7-13)10-12-3-5-14(18)15(19)9-12/h3,5,9,13H,4,6-8,10-11H2,1-2H3
InChIKeyAYFYNCJLALFEDA-UHFFFAOYSA-N
XLogP1.95
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.37
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-[(3,4-difluorophenyl)methyl]-7-oxoazepan-4-yl]-methylamino]acetate?
The IUPAC name of methyl 2-[[1-[(3,4-difluorophenyl)methyl]-7-oxoazepan-4-yl]-methylamino]acetate (CID 126462115) is methyl 2-[[1-[(3,4-difluorophenyl)methyl]-7-oxoazepan-4-yl]-methylamino]acetate.
What is the SMILES notation for methyl 2-[[1-[(3,4-difluorophenyl)methyl]-7-oxoazepan-4-yl]-methylamino]acetate?
The canonical SMILES for methyl 2-[[1-[(3,4-difluorophenyl)methyl]-7-oxoazepan-4-yl]-methylamino]acetate is COC(=O)CN(C)C1CCC(=O)N(Cc2ccc(F)c(F)c2)CC1.
What is the InChIKey of methyl 2-[[1-[(3,4-difluorophenyl)methyl]-7-oxoazepan-4-yl]-methylamino]acetate?
The InChIKey is AYFYNCJLALFEDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F2N2O3/c1-20(11-17(23)24-2)13-4-6-16(22)21(8-7-13)10-12-3-5-14(18)15(19)9-12/h3,5,9,13H,4,6-8,10-11H2,1-2H3.
What are the key properties of methyl 2-[[1-[(3,4-difluorophenyl)methyl]-7-oxoazepan-4-yl]-methylamino]acetate?
methyl 2-[[1-[(3,4-difluorophenyl)methyl]-7-oxoazepan-4-yl]-methylamino]acetate has a molecular weight of 340.37 g/mol, XLogP of 1.95, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-[(3,4-difluorophenyl)methyl]-7-oxoazepan-4-yl]-methylamino]acetate is sourced from PubChem (CID 126462115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).