methyl 5-[(3S,3aS)-3-(acetamidomethyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-7-yl]pyridine-2-carboxylate

C20H19N3O6 — CID 56648020

IUPACmethyl 5-[(3S,3aS)-3-(acetamidomethyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-7-yl]pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(-c2ccc3c(c2)OC[C@H]2[C@H](CNC(C)=O)OC(=O)N32)cn1
InChIInChI=1S/C20H19N3O6/c1-11(24)21-9-18-16-10-28-17-7-12(4-6-15(17)23(16)20(26)29-18)13-3-5-14(22-8-13)19(25)27-2/h3-8,16,18H,9-10H2,1-2H3,(H,21,24)/t16-,18-/m0/s1
InChIKeyHOWVWKUCPNYNEH-WMZOPIPTSA-N
MW397.39 g/mol
LogP1.76
Rot. Bonds4

About methyl 5-[(3S,3aS)-3-(acetamidomethyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-7-yl]pyridine-2-carboxylate

methyl 5-[(3S,3aS)-3-(acetamidomethyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-7-yl]pyridine-2-carboxylate (PubChem CID 56648020) has the molecular formula C20H19N3O6 and a molecular weight of 397.39 g/mol. Its IUPAC name is methyl 5-[(3S,3aS)-3-(acetamidomethyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-7-yl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(3S,3aS)-3-(acetamidomethyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-7-yl]pyridine-2-carboxylate
PubChem CID56648020
Molecular FormulaC20H19N3O6
Molecular Weight397.39 g/mol
Exact Mass397.13
IUPAC Namemethyl 5-[(3S,3aS)-3-(acetamidomethyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-7-yl]pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(-c2ccc3c(c2)OC[C@H]2[C@H](CNC(C)=O)OC(=O)N32)cn1
InChIInChI=1S/C20H19N3O6/c1-11(24)21-9-18-16-10-28-17-7-12(4-6-15(17)23(16)20(26)29-18)13-3-5-14(22-8-13)19(25)27-2/h3-8,16,18H,9-10H2,1-2H3,(H,21,24)/t16-,18-/m0/s1
InChIKeyHOWVWKUCPNYNEH-WMZOPIPTSA-N
XLogP1.76
TPSA107.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.39
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 5-[(3S,3aS)-3-(acetamidomethyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-7-yl]pyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3S,3aS)-3-(acetamidomethyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-7-yl]pyridine-2-carboxylate?
The IUPAC name of methyl 5-[(3S,3aS)-3-(acetamidomethyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-7-yl]pyridine-2-carboxylate (CID 56648020) is methyl 5-[(3S,3aS)-3-(acetamidomethyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-7-yl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-[(3S,3aS)-3-(acetamidomethyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-7-yl]pyridine-2-carboxylate?
The canonical SMILES for methyl 5-[(3S,3aS)-3-(acetamidomethyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-7-yl]pyridine-2-carboxylate is COC(=O)c1ccc(-c2ccc3c(c2)OC[C@H]2[C@H](CNC(C)=O)OC(=O)N32)cn1.
What is the InChIKey of methyl 5-[(3S,3aS)-3-(acetamidomethyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-7-yl]pyridine-2-carboxylate?
The InChIKey is HOWVWKUCPNYNEH-WMZOPIPTSA-N. The full InChI is InChI=1S/C20H19N3O6/c1-11(24)21-9-18-16-10-28-17-7-12(4-6-15(17)23(16)20(26)29-18)13-3-5-14(22-8-13)19(25)27-2/h3-8,16,18H,9-10H2,1-2H3,(H,21,24)/t16-,18-/m0/s1.
What are the key properties of methyl 5-[(3S,3aS)-3-(acetamidomethyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-7-yl]pyridine-2-carboxylate?
methyl 5-[(3S,3aS)-3-(acetamidomethyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-7-yl]pyridine-2-carboxylate has a molecular weight of 397.39 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(3S,3aS)-3-(acetamidomethyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-7-yl]pyridine-2-carboxylate is sourced from PubChem (CID 56648020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).