[2-[[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methylamino]-2-oxoethyl] acetate

C16H20Cl2N2O4 — CID 77244146

IUPAC[2-[[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methylamino]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)NCC1CNCCOC1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H20Cl2N2O4/c1-10(21)24-9-15(22)20-8-12-7-19-4-5-23-16(12)11-2-3-13(17)14(18)6-11/h2-3,6,12,16,19H,4-5,7-9H2,1H3,(H,20,22)
InChIKeyRBZCYPGYANVMPM-UHFFFAOYSA-N
MW375.25 g/mol
LogP1.95
Rot. Bonds5

About [2-[[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methylamino]-2-oxoethyl] acetate

[2-[[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methylamino]-2-oxoethyl] acetate (PubChem CID 77244146) has the molecular formula C16H20Cl2N2O4 and a molecular weight of 375.25 g/mol. Its IUPAC name is [2-[[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methylamino]-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-[[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methylamino]-2-oxoethyl] acetate
PubChem CID77244146
Molecular FormulaC16H20Cl2N2O4
Molecular Weight375.25 g/mol
Exact Mass374.08
IUPAC Name[2-[[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methylamino]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)NCC1CNCCOC1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H20Cl2N2O4/c1-10(21)24-9-15(22)20-8-12-7-19-4-5-23-16(12)11-2-3-13(17)14(18)6-11/h2-3,6,12,16,19H,4-5,7-9H2,1H3,(H,20,22)
InChIKeyRBZCYPGYANVMPM-UHFFFAOYSA-N
XLogP1.95
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.25
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-[[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methylamino]-2-oxoethyl] acetate with MolForge

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Related Compounds

methyl N-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]carbamate
CID 67123358
N-[[(6R,7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-2-methylsulfanylacetamide;hydrochloride
CID 66975489
1-[[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-3-ethylurea;hydrochloride
CID 66976464
N-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-2-methylsulfonylacetamide;hydrochloride
CID 66975581
N-[[(6S,7R)-7-(3-chloro-4-methylphenyl)-1,4-oxazepan-6-yl]methyl]acetamide
CID 122181879
N-[[7-(4-chloro-3-methylphenyl)-1,4-oxazepan-6-yl]methyl]acetamide
CID 67114469
N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-(2-methoxyethoxy)acetamide;hydrochloride
CID 66976544
N-[[(6R,7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-4,7-dioxo-1,3-dioxepine-2-carboxamide
CID 141397371
N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-[(3-chloro-2-pyridinyl)oxy]acetamide;hydrochloride
CID 66976041
(6S)-7-(3,4-dichlorophenyl)-6-(methoxymethyl)-1,4-oxazepane
CID 67123276
[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methanol;hydrochloride
CID 77244075
N-[[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-3-(2H-tetrazol-5-yl)benzamide
CID 123634243

Frequently Asked Questions

What is the IUPAC name of [2-[[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methylamino]-2-oxoethyl] acetate?
The IUPAC name of [2-[[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methylamino]-2-oxoethyl] acetate (CID 77244146) is [2-[[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methylamino]-2-oxoethyl] acetate.
What is the SMILES notation for [2-[[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methylamino]-2-oxoethyl] acetate?
The canonical SMILES for [2-[[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methylamino]-2-oxoethyl] acetate is CC(=O)OCC(=O)NCC1CNCCOC1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of [2-[[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methylamino]-2-oxoethyl] acetate?
The InChIKey is RBZCYPGYANVMPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20Cl2N2O4/c1-10(21)24-9-15(22)20-8-12-7-19-4-5-23-16(12)11-2-3-13(17)14(18)6-11/h2-3,6,12,16,19H,4-5,7-9H2,1H3,(H,20,22).
What are the key properties of [2-[[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methylamino]-2-oxoethyl] acetate?
[2-[[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methylamino]-2-oxoethyl] acetate has a molecular weight of 375.25 g/mol, XLogP of 1.95, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methylamino]-2-oxoethyl] acetate is sourced from PubChem (CID 77244146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).