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

C17H16N4O4 — CID 56647083

IUPACN-[[(3S,3aS)-1-oxo-7-pyrimidin-5-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide
SMILESCC(=O)NC[C@@H]1OC(=O)N2c3ccc(-c4cncnc4)cc3OC[C@@H]12
InChIInChI=1S/C17H16N4O4/c1-10(22)20-7-16-14-8-24-15-4-11(12-5-18-9-19-6-12)2-3-13(15)21(14)17(23)25-16/h2-6,9,14,16H,7-8H2,1H3,(H,20,22)/t14-,16-/m0/s1
InChIKeyOCXLNZAETCAMGK-HOCLYGCPSA-N
MW340.34 g/mol
LogP1.37
Rot. Bonds3

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

N-[[(3S,3aS)-1-oxo-7-pyrimidin-5-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide (PubChem CID 56647083) has the molecular formula C17H16N4O4 and a molecular weight of 340.34 g/mol. Its IUPAC name is N-[[(3S,3aS)-1-oxo-7-pyrimidin-5-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[(3S,3aS)-1-oxo-7-pyrimidin-5-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide
PubChem CID56647083
Molecular FormulaC17H16N4O4
Molecular Weight340.34 g/mol
Exact Mass340.12
IUPAC NameN-[[(3S,3aS)-1-oxo-7-pyrimidin-5-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide
SMILESCC(=O)NC[C@@H]1OC(=O)N2c3ccc(-c4cncnc4)cc3OC[C@@H]12
InChIInChI=1S/C17H16N4O4/c1-10(22)20-7-16-14-8-24-15-4-11(12-5-18-9-19-6-12)2-3-13(15)21(14)17(23)25-16/h2-6,9,14,16H,7-8H2,1H3,(H,20,22)/t14-,16-/m0/s1
InChIKeyOCXLNZAETCAMGK-HOCLYGCPSA-N
XLogP1.37
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

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CID 44300779
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CID 155536004
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CID 155538462
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CID 58577855
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CID 86730241
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CID 89489992
CID 89489992

Frequently Asked Questions

What is the IUPAC name of N-[[(3S,3aS)-1-oxo-7-pyrimidin-5-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide?
The IUPAC name of N-[[(3S,3aS)-1-oxo-7-pyrimidin-5-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide (CID 56647083) is N-[[(3S,3aS)-1-oxo-7-pyrimidin-5-yl-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)-1-oxo-7-pyrimidin-5-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide?
The canonical SMILES for N-[[(3S,3aS)-1-oxo-7-pyrimidin-5-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide is CC(=O)NC[C@@H]1OC(=O)N2c3ccc(-c4cncnc4)cc3OC[C@@H]12.
What is the InChIKey of N-[[(3S,3aS)-1-oxo-7-pyrimidin-5-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide?
The InChIKey is OCXLNZAETCAMGK-HOCLYGCPSA-N. The full InChI is InChI=1S/C17H16N4O4/c1-10(22)20-7-16-14-8-24-15-4-11(12-5-18-9-19-6-12)2-3-13(15)21(14)17(23)25-16/h2-6,9,14,16H,7-8H2,1H3,(H,20,22)/t14-,16-/m0/s1.
What are the key properties of N-[[(3S,3aS)-1-oxo-7-pyrimidin-5-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide?
N-[[(3S,3aS)-1-oxo-7-pyrimidin-5-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide has a molecular weight of 340.34 g/mol, XLogP of 1.37, 3 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-pyrimidin-5-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide is sourced from PubChem (CID 56647083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).