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

C18H18N4O4 — CID 56647081

IUPACN-[[(3S,3aS)-7-(6-amino-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(N)nc4)cc3OC[C@@H]12
InChIInChI=1S/C18H18N4O4/c1-10(23)20-8-16-14-9-25-15-6-11(12-3-5-17(19)21-7-12)2-4-13(15)22(14)18(24)26-16/h2-7,14,16H,8-9H2,1H3,(H2,19,21)(H,20,23)/t14-,16-/m0/s1
InChIKeyXTXGTHRNLLJWHM-HOCLYGCPSA-N
MW354.37 g/mol
LogP1.55
Rot. Bonds3

About N-[[(3S,3aS)-7-(6-amino-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-amino-3-pyridinyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide (PubChem CID 56647081) has the molecular formula C18H18N4O4 and a molecular weight of 354.37 g/mol. Its IUPAC name is N-[[(3S,3aS)-7-(6-amino-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-amino-3-pyridinyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide
PubChem CID56647081
Molecular FormulaC18H18N4O4
Molecular Weight354.37 g/mol
Exact Mass354.13
IUPAC NameN-[[(3S,3aS)-7-(6-amino-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(N)nc4)cc3OC[C@@H]12
InChIInChI=1S/C18H18N4O4/c1-10(23)20-8-16-14-9-25-15-6-11(12-3-5-17(19)21-7-12)2-4-13(15)22(14)18(24)26-16/h2-7,14,16H,8-9H2,1H3,(H2,19,21)(H,20,23)/t14-,16-/m0/s1
InChIKeyXTXGTHRNLLJWHM-HOCLYGCPSA-N
XLogP1.55
TPSA106.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 51.55
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-amino-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-amino-3-pyridinyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide (CID 56647081) is N-[[(3S,3aS)-7-(6-amino-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-amino-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-amino-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(N)nc4)cc3OC[C@@H]12.
What is the InChIKey of N-[[(3S,3aS)-7-(6-amino-3-pyridinyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide?
The InChIKey is XTXGTHRNLLJWHM-HOCLYGCPSA-N. The full InChI is InChI=1S/C18H18N4O4/c1-10(23)20-8-16-14-9-25-15-6-11(12-3-5-17(19)21-7-12)2-4-13(15)22(14)18(24)26-16/h2-7,14,16H,8-9H2,1H3,(H2,19,21)(H,20,23)/t14-,16-/m0/s1.
What are the key properties of N-[[(3S,3aS)-7-(6-amino-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-amino-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 354.37 g/mol, XLogP of 1.55, 3 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-amino-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 56647081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).