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

C20H19N3O5 — CID 56648110

IUPACN-[[(3S,3aS)-7-(5-acetyl-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(-c4cncc(C(C)=O)c4)cc3OC[C@@H]12
InChIInChI=1S/C20H19N3O5/c1-11(24)14-5-15(8-21-7-14)13-3-4-16-18(6-13)27-10-17-19(9-22-12(2)25)28-20(26)23(16)17/h3-8,17,19H,9-10H2,1-2H3,(H,22,25)/t17-,19-/m0/s1
InChIKeyINSPJULBDMXNEI-HKUYNNGSSA-N
MW381.39 g/mol
LogP2.17
Rot. Bonds4

About N-[[(3S,3aS)-7-(5-acetyl-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-(5-acetyl-3-pyridinyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide (PubChem CID 56648110) has the molecular formula C20H19N3O5 and a molecular weight of 381.39 g/mol. Its IUPAC name is N-[[(3S,3aS)-7-(5-acetyl-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-(5-acetyl-3-pyridinyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide
PubChem CID56648110
Molecular FormulaC20H19N3O5
Molecular Weight381.39 g/mol
Exact Mass381.13
IUPAC NameN-[[(3S,3aS)-7-(5-acetyl-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(-c4cncc(C(C)=O)c4)cc3OC[C@@H]12
InChIInChI=1S/C20H19N3O5/c1-11(24)14-5-15(8-21-7-14)13-3-4-16-18(6-13)27-10-17-19(9-22-12(2)25)28-20(26)23(16)17/h3-8,17,19H,9-10H2,1-2H3,(H,22,25)/t17-,19-/m0/s1
InChIKeyINSPJULBDMXNEI-HKUYNNGSSA-N
XLogP2.17
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[(3S,3aS)-7-(5-acetyl-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-(5-acetyl-3-pyridinyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide (CID 56648110) is N-[[(3S,3aS)-7-(5-acetyl-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-(5-acetyl-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-(5-acetyl-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(-c4cncc(C(C)=O)c4)cc3OC[C@@H]12.
What is the InChIKey of N-[[(3S,3aS)-7-(5-acetyl-3-pyridinyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide?
The InChIKey is INSPJULBDMXNEI-HKUYNNGSSA-N. The full InChI is InChI=1S/C20H19N3O5/c1-11(24)14-5-15(8-21-7-14)13-3-4-16-18(6-13)27-10-17-19(9-22-12(2)25)28-20(26)23(16)17/h3-8,17,19H,9-10H2,1-2H3,(H,22,25)/t17-,19-/m0/s1.
What are the key properties of N-[[(3S,3aS)-7-(5-acetyl-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-(5-acetyl-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 381.39 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,3aS)-7-(5-acetyl-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 56648110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).