N-[[(3S,3aS)-1-oxo-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]-2,2-dichloroacetamide

C17H17Cl2N3O6 — CID 118519597

IUPACN-[[(3S,3aS)-1-oxo-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]-2,2-dichloroacetamide
SMILESO=C(NC[C@@H]1OC(=O)N2c3ccc(N4CCOCC4=O)cc3OC[C@@H]12)C(Cl)Cl
InChIInChI=1S/C17H17Cl2N3O6/c18-15(19)16(24)20-6-13-11-7-27-12-5-9(21-3-4-26-8-14(21)23)1-2-10(12)22(11)17(25)28-13/h1-2,5,11,13,15H,3-4,6-8H2,(H,20,24)/t11-,13-/m0/s1
InChIKeyKJBZLQLGSANIFH-AAEUAGOBSA-N
MW430.24 g/mol
LogP1.06
Rot. Bonds4

About N-[[(3S,3aS)-1-oxo-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]-2,2-dichloroacetamide

N-[[(3S,3aS)-1-oxo-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]-2,2-dichloroacetamide (PubChem CID 118519597) has the molecular formula C17H17Cl2N3O6 and a molecular weight of 430.24 g/mol. Its IUPAC name is N-[[(3S,3aS)-1-oxo-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]-2,2-dichloroacetamide.

Molecular Properties

Compound NameN-[[(3S,3aS)-1-oxo-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]-2,2-dichloroacetamide
PubChem CID118519597
Molecular FormulaC17H17Cl2N3O6
Molecular Weight430.24 g/mol
Exact Mass429.05
IUPAC NameN-[[(3S,3aS)-1-oxo-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]-2,2-dichloroacetamide
SMILESO=C(NC[C@@H]1OC(=O)N2c3ccc(N4CCOCC4=O)cc3OC[C@@H]12)C(Cl)Cl
InChIInChI=1S/C17H17Cl2N3O6/c18-15(19)16(24)20-6-13-11-7-27-12-5-9(21-3-4-26-8-14(21)23)1-2-10(12)22(11)17(25)28-13/h1-2,5,11,13,15H,3-4,6-8H2,(H,20,24)/t11-,13-/m0/s1
InChIKeyKJBZLQLGSANIFH-AAEUAGOBSA-N
XLogP1.06
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.24
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[(3S,3aS)-1-oxo-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]-2,2-dichloroacetamide?
The IUPAC name of N-[[(3S,3aS)-1-oxo-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]-2,2-dichloroacetamide (CID 118519597) is N-[[(3S,3aS)-1-oxo-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]-2,2-dichloroacetamide.
What is the SMILES notation for N-[[(3S,3aS)-1-oxo-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]-2,2-dichloroacetamide?
The canonical SMILES for N-[[(3S,3aS)-1-oxo-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]-2,2-dichloroacetamide is O=C(NC[C@@H]1OC(=O)N2c3ccc(N4CCOCC4=O)cc3OC[C@@H]12)C(Cl)Cl.
What is the InChIKey of N-[[(3S,3aS)-1-oxo-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]-2,2-dichloroacetamide?
The InChIKey is KJBZLQLGSANIFH-AAEUAGOBSA-N. The full InChI is InChI=1S/C17H17Cl2N3O6/c18-15(19)16(24)20-6-13-11-7-27-12-5-9(21-3-4-26-8-14(21)23)1-2-10(12)22(11)17(25)28-13/h1-2,5,11,13,15H,3-4,6-8H2,(H,20,24)/t11-,13-/m0/s1.
What are the key properties of N-[[(3S,3aS)-1-oxo-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]-2,2-dichloroacetamide?
N-[[(3S,3aS)-1-oxo-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]-2,2-dichloroacetamide has a molecular weight of 430.24 g/mol, XLogP of 1.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,3aS)-1-oxo-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]-2,2-dichloroacetamide is sourced from PubChem (CID 118519597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).