N-[[(6S)-7-(3,4-dichlorophenyl)-6-hydroxy-1,4-oxazepan-6-yl]methyl]-2-methoxyacetamide

C15H20Cl2N2O4 — CID 67114216

IUPACN-[[(6S)-7-(3,4-dichlorophenyl)-6-hydroxy-1,4-oxazepan-6-yl]methyl]-2-methoxyacetamide
SMILESCOCC(=O)NC[C@@]1(O)CNCCOC1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H20Cl2N2O4/c1-22-7-13(20)19-9-15(21)8-18-4-5-23-14(15)10-2-3-11(16)12(17)6-10/h2-3,6,14,18,21H,4-5,7-9H2,1H3,(H,19,20)/t14?,15-/m0/s1
InChIKeySIUIFURQVFNPLF-LOACHALJSA-N
MW363.24 g/mol
LogP1.15
Rot. Bonds5

About N-[[(6S)-7-(3,4-dichlorophenyl)-6-hydroxy-1,4-oxazepan-6-yl]methyl]-2-methoxyacetamide

N-[[(6S)-7-(3,4-dichlorophenyl)-6-hydroxy-1,4-oxazepan-6-yl]methyl]-2-methoxyacetamide (PubChem CID 67114216) has the molecular formula C15H20Cl2N2O4 and a molecular weight of 363.24 g/mol. Its IUPAC name is N-[[(6S)-7-(3,4-dichlorophenyl)-6-hydroxy-1,4-oxazepan-6-yl]methyl]-2-methoxyacetamide.

Molecular Properties

Compound NameN-[[(6S)-7-(3,4-dichlorophenyl)-6-hydroxy-1,4-oxazepan-6-yl]methyl]-2-methoxyacetamide
PubChem CID67114216
Molecular FormulaC15H20Cl2N2O4
Molecular Weight363.24 g/mol
Exact Mass362.08
IUPAC NameN-[[(6S)-7-(3,4-dichlorophenyl)-6-hydroxy-1,4-oxazepan-6-yl]methyl]-2-methoxyacetamide
SMILESCOCC(=O)NC[C@@]1(O)CNCCOC1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H20Cl2N2O4/c1-22-7-13(20)19-9-15(21)8-18-4-5-23-14(15)10-2-3-11(16)12(17)6-10/h2-3,6,14,18,21H,4-5,7-9H2,1H3,(H,19,20)/t14?,15-/m0/s1
InChIKeySIUIFURQVFNPLF-LOACHALJSA-N
XLogP1.15
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.24
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[(6S)-7-(3,4-dichlorophenyl)-6-hydroxy-1,4-oxazepan-6-yl]methyl]-2-methoxyacetamide?
The IUPAC name of N-[[(6S)-7-(3,4-dichlorophenyl)-6-hydroxy-1,4-oxazepan-6-yl]methyl]-2-methoxyacetamide (CID 67114216) is N-[[(6S)-7-(3,4-dichlorophenyl)-6-hydroxy-1,4-oxazepan-6-yl]methyl]-2-methoxyacetamide.
What is the SMILES notation for N-[[(6S)-7-(3,4-dichlorophenyl)-6-hydroxy-1,4-oxazepan-6-yl]methyl]-2-methoxyacetamide?
The canonical SMILES for N-[[(6S)-7-(3,4-dichlorophenyl)-6-hydroxy-1,4-oxazepan-6-yl]methyl]-2-methoxyacetamide is COCC(=O)NC[C@@]1(O)CNCCOC1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[[(6S)-7-(3,4-dichlorophenyl)-6-hydroxy-1,4-oxazepan-6-yl]methyl]-2-methoxyacetamide?
The InChIKey is SIUIFURQVFNPLF-LOACHALJSA-N. The full InChI is InChI=1S/C15H20Cl2N2O4/c1-22-7-13(20)19-9-15(21)8-18-4-5-23-14(15)10-2-3-11(16)12(17)6-10/h2-3,6,14,18,21H,4-5,7-9H2,1H3,(H,19,20)/t14?,15-/m0/s1.
What are the key properties of N-[[(6S)-7-(3,4-dichlorophenyl)-6-hydroxy-1,4-oxazepan-6-yl]methyl]-2-methoxyacetamide?
N-[[(6S)-7-(3,4-dichlorophenyl)-6-hydroxy-1,4-oxazepan-6-yl]methyl]-2-methoxyacetamide has a molecular weight of 363.24 g/mol, XLogP of 1.15, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(6S)-7-(3,4-dichlorophenyl)-6-hydroxy-1,4-oxazepan-6-yl]methyl]-2-methoxyacetamide is sourced from PubChem (CID 67114216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).