N-[[(3S,3aS)-7-(2,4-dimethoxypyrimidin-5-yl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide

C19H20N4O6 — CID 56646867

IUPACN-[[(3S,3aS)-7-(2,4-dimethoxypyrimidin-5-yl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide
SMILESCOc1ncc(-c2ccc3c(c2)OC[C@H]2[C@H](CNC(C)=O)OC(=O)N32)c(OC)n1
InChIInChI=1S/C19H20N4O6/c1-10(24)20-8-16-14-9-28-15-6-11(4-5-13(15)23(14)19(25)29-16)12-7-21-18(27-3)22-17(12)26-2/h4-7,14,16H,8-9H2,1-3H3,(H,20,24)/t14-,16-/m0/s1
InChIKeyILGPRVANDSWYPF-HOCLYGCPSA-N
MW400.39 g/mol
LogP1.38
Rot. Bonds5

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

N-[[(3S,3aS)-7-(2,4-dimethoxypyrimidin-5-yl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide (PubChem CID 56646867) has the molecular formula C19H20N4O6 and a molecular weight of 400.39 g/mol. Its IUPAC name is N-[[(3S,3aS)-7-(2,4-dimethoxypyrimidin-5-yl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[(3S,3aS)-7-(2,4-dimethoxypyrimidin-5-yl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide
PubChem CID56646867
Molecular FormulaC19H20N4O6
Molecular Weight400.39 g/mol
Exact Mass400.14
IUPAC NameN-[[(3S,3aS)-7-(2,4-dimethoxypyrimidin-5-yl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide
SMILESCOc1ncc(-c2ccc3c(c2)OC[C@H]2[C@H](CNC(C)=O)OC(=O)N32)c(OC)n1
InChIInChI=1S/C19H20N4O6/c1-10(24)20-8-16-14-9-28-15-6-11(4-5-13(15)23(14)19(25)29-16)12-7-21-18(27-3)22-17(12)26-2/h4-7,14,16H,8-9H2,1-3H3,(H,20,24)/t14-,16-/m0/s1
InChIKeyILGPRVANDSWYPF-HOCLYGCPSA-N
XLogP1.38
TPSA112.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.39
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[(3S,3aS)-7-(2,4-dimethoxypyrimidin-5-yl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide?
The IUPAC name of N-[[(3S,3aS)-7-(2,4-dimethoxypyrimidin-5-yl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide (CID 56646867) is N-[[(3S,3aS)-7-(2,4-dimethoxypyrimidin-5-yl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide.
What is the SMILES notation for N-[[(3S,3aS)-7-(2,4-dimethoxypyrimidin-5-yl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide?
The canonical SMILES for N-[[(3S,3aS)-7-(2,4-dimethoxypyrimidin-5-yl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide is COc1ncc(-c2ccc3c(c2)OC[C@H]2[C@H](CNC(C)=O)OC(=O)N32)c(OC)n1.
What is the InChIKey of N-[[(3S,3aS)-7-(2,4-dimethoxypyrimidin-5-yl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide?
The InChIKey is ILGPRVANDSWYPF-HOCLYGCPSA-N. The full InChI is InChI=1S/C19H20N4O6/c1-10(24)20-8-16-14-9-28-15-6-11(4-5-13(15)23(14)19(25)29-16)12-7-21-18(27-3)22-17(12)26-2/h4-7,14,16H,8-9H2,1-3H3,(H,20,24)/t14-,16-/m0/s1.
What are the key properties of N-[[(3S,3aS)-7-(2,4-dimethoxypyrimidin-5-yl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide?
N-[[(3S,3aS)-7-(2,4-dimethoxypyrimidin-5-yl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide has a molecular weight of 400.39 g/mol, XLogP of 1.38, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,3aS)-7-(2,4-dimethoxypyrimidin-5-yl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide is sourced from PubChem (CID 56646867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).