N-[[(3S,3aS)-7-(6-acetamido-3-pyridinyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide

C20H20N4O5 — CID 56646878

IUPACN-[[(3S,3aS)-7-(6-acetamido-3-pyridinyl)-1-oxo-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(-c4ccc(NC(C)=O)nc4)cc3OC[C@@H]12
InChIInChI=1S/C20H20N4O5/c1-11(25)21-9-18-16-10-28-17-7-13(3-5-15(17)24(16)20(27)29-18)14-4-6-19(22-8-14)23-12(2)26/h3-8,16,18H,9-10H2,1-2H3,(H,21,25)(H,22,23,26)/t16-,18-/m0/s1
InChIKeyONWQZFCNCGDEBS-WMZOPIPTSA-N
MW396.40 g/mol
LogP1.93
Rot. Bonds4

About N-[[(3S,3aS)-7-(6-acetamido-3-pyridinyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide

N-[[(3S,3aS)-7-(6-acetamido-3-pyridinyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide (PubChem CID 56646878) has the molecular formula C20H20N4O5 and a molecular weight of 396.40 g/mol. Its IUPAC name is N-[[(3S,3aS)-7-(6-acetamido-3-pyridinyl)-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-(6-acetamido-3-pyridinyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide
PubChem CID56646878
Molecular FormulaC20H20N4O5
Molecular Weight396.40 g/mol
Exact Mass396.14
IUPAC NameN-[[(3S,3aS)-7-(6-acetamido-3-pyridinyl)-1-oxo-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(-c4ccc(NC(C)=O)nc4)cc3OC[C@@H]12
InChIInChI=1S/C20H20N4O5/c1-11(25)21-9-18-16-10-28-17-7-13(3-5-15(17)24(16)20(27)29-18)14-4-6-19(22-8-14)23-12(2)26/h3-8,16,18H,9-10H2,1-2H3,(H,21,25)(H,22,23,26)/t16-,18-/m0/s1
InChIKeyONWQZFCNCGDEBS-WMZOPIPTSA-N
XLogP1.93
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[(3S,3aS)-7-(6-acetamido-3-pyridinyl)-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-(6-acetamido-3-pyridinyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide (CID 56646878) is N-[[(3S,3aS)-7-(6-acetamido-3-pyridinyl)-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-(6-acetamido-3-pyridinyl)-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-(6-acetamido-3-pyridinyl)-1-oxo-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(-c4ccc(NC(C)=O)nc4)cc3OC[C@@H]12.
What is the InChIKey of N-[[(3S,3aS)-7-(6-acetamido-3-pyridinyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide?
The InChIKey is ONWQZFCNCGDEBS-WMZOPIPTSA-N. The full InChI is InChI=1S/C20H20N4O5/c1-11(25)21-9-18-16-10-28-17-7-13(3-5-15(17)24(16)20(27)29-18)14-4-6-19(22-8-14)23-12(2)26/h3-8,16,18H,9-10H2,1-2H3,(H,21,25)(H,22,23,26)/t16-,18-/m0/s1.
What are the key properties of N-[[(3S,3aS)-7-(6-acetamido-3-pyridinyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide?
N-[[(3S,3aS)-7-(6-acetamido-3-pyridinyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide has a molecular weight of 396.40 g/mol, XLogP of 1.93, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,3aS)-7-(6-acetamido-3-pyridinyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide is sourced from PubChem (CID 56646878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).