(3S,3aS)-3-[3-(4-chlorophenyl)-3-oxopropyl]-7-(2-oxo-1,3-oxazolidin-3-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one

C22H19ClN2O6 — CID 158517792

IUPAC(3S,3aS)-3-[3-(4-chlorophenyl)-3-oxopropyl]-7-(2-oxo-1,3-oxazolidin-3-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one
SMILESO=C(CC[C@@H]1OC(=O)N2c3ccc(N4CCOC4=O)cc3OC[C@@H]12)c1ccc(Cl)cc1
InChIInChI=1S/C22H19ClN2O6/c23-14-3-1-13(2-4-14)18(26)7-8-19-17-12-30-20-11-15(24-9-10-29-21(24)27)5-6-16(20)25(17)22(28)31-19/h1-6,11,17,19H,7-10,12H2/t17-,19-/m0/s1
InChIKeyHLVMZTQDJGCGHU-HKUYNNGSSA-N
MW442.86 g/mol
LogP4.05
Rot. Bonds5

About (3S,3aS)-3-[3-(4-chlorophenyl)-3-oxopropyl]-7-(2-oxo-1,3-oxazolidin-3-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one

(3S,3aS)-3-[3-(4-chlorophenyl)-3-oxopropyl]-7-(2-oxo-1,3-oxazolidin-3-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one (PubChem CID 158517792) has the molecular formula C22H19ClN2O6 and a molecular weight of 442.86 g/mol. Its IUPAC name is (3S,3aS)-3-[3-(4-chlorophenyl)-3-oxopropyl]-7-(2-oxo-1,3-oxazolidin-3-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one.

Molecular Properties

Compound Name(3S,3aS)-3-[3-(4-chlorophenyl)-3-oxopropyl]-7-(2-oxo-1,3-oxazolidin-3-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one
PubChem CID158517792
Molecular FormulaC22H19ClN2O6
Molecular Weight442.86 g/mol
Exact Mass442.09
IUPAC Name(3S,3aS)-3-[3-(4-chlorophenyl)-3-oxopropyl]-7-(2-oxo-1,3-oxazolidin-3-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one
SMILESO=C(CC[C@@H]1OC(=O)N2c3ccc(N4CCOC4=O)cc3OC[C@@H]12)c1ccc(Cl)cc1
InChIInChI=1S/C22H19ClN2O6/c23-14-3-1-13(2-4-14)18(26)7-8-19-17-12-30-20-11-15(24-9-10-29-21(24)27)5-6-16(20)25(17)22(28)31-19/h1-6,11,17,19H,7-10,12H2/t17-,19-/m0/s1
InChIKeyHLVMZTQDJGCGHU-HKUYNNGSSA-N
XLogP4.05
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.86
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3S,3aS)-3-[3-(4-chlorophenyl)-3-oxopropyl]-7-(2-oxo-1,3-oxazolidin-3-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS)-3-[3-(4-chlorophenyl)-3-oxopropyl]-7-(2-oxo-1,3-oxazolidin-3-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one?
The IUPAC name of (3S,3aS)-3-[3-(4-chlorophenyl)-3-oxopropyl]-7-(2-oxo-1,3-oxazolidin-3-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one (CID 158517792) is (3S,3aS)-3-[3-(4-chlorophenyl)-3-oxopropyl]-7-(2-oxo-1,3-oxazolidin-3-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one.
What is the SMILES notation for (3S,3aS)-3-[3-(4-chlorophenyl)-3-oxopropyl]-7-(2-oxo-1,3-oxazolidin-3-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one?
The canonical SMILES for (3S,3aS)-3-[3-(4-chlorophenyl)-3-oxopropyl]-7-(2-oxo-1,3-oxazolidin-3-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one is O=C(CC[C@@H]1OC(=O)N2c3ccc(N4CCOC4=O)cc3OC[C@@H]12)c1ccc(Cl)cc1.
What is the InChIKey of (3S,3aS)-3-[3-(4-chlorophenyl)-3-oxopropyl]-7-(2-oxo-1,3-oxazolidin-3-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one?
The InChIKey is HLVMZTQDJGCGHU-HKUYNNGSSA-N. The full InChI is InChI=1S/C22H19ClN2O6/c23-14-3-1-13(2-4-14)18(26)7-8-19-17-12-30-20-11-15(24-9-10-29-21(24)27)5-6-16(20)25(17)22(28)31-19/h1-6,11,17,19H,7-10,12H2/t17-,19-/m0/s1.
What are the key properties of (3S,3aS)-3-[3-(4-chlorophenyl)-3-oxopropyl]-7-(2-oxo-1,3-oxazolidin-3-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one?
(3S,3aS)-3-[3-(4-chlorophenyl)-3-oxopropyl]-7-(2-oxo-1,3-oxazolidin-3-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one has a molecular weight of 442.86 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS)-3-[3-(4-chlorophenyl)-3-oxopropyl]-7-(2-oxo-1,3-oxazolidin-3-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one is sourced from PubChem (CID 158517792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).