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

C21H19N3O5 — CID 56647914

IUPACN-[[(3S,3aS)-7-[6-(3-hydroxyprop-1-ynyl)-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(C#CCO)nc4)cc3OC[C@@H]12
InChIInChI=1S/C21H19N3O5/c1-13(26)22-11-20-18-12-28-19-9-14(5-7-17(19)24(18)21(27)29-20)15-4-6-16(23-10-15)3-2-8-25/h4-7,9-10,18,20,25H,8,11-12H2,1H3,(H,22,26)/t18-,20-/m0/s1
InChIKeyLIBIXDXWORZCQM-ICSRJNTNSA-N
MW393.40 g/mol
LogP1.31
Rot. Bonds3

About N-[[(3S,3aS)-7-[6-(3-hydroxyprop-1-ynyl)-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-(3-hydroxyprop-1-ynyl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide (PubChem CID 56647914) has the molecular formula C21H19N3O5 and a molecular weight of 393.40 g/mol. Its IUPAC name is N-[[(3S,3aS)-7-[6-(3-hydroxyprop-1-ynyl)-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-(3-hydroxyprop-1-ynyl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide
PubChem CID56647914
Molecular FormulaC21H19N3O5
Molecular Weight393.40 g/mol
Exact Mass393.13
IUPAC NameN-[[(3S,3aS)-7-[6-(3-hydroxyprop-1-ynyl)-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(C#CCO)nc4)cc3OC[C@@H]12
InChIInChI=1S/C21H19N3O5/c1-13(26)22-11-20-18-12-28-19-9-14(5-7-17(19)24(18)21(27)29-20)15-4-6-16(23-10-15)3-2-8-25/h4-7,9-10,18,20,25H,8,11-12H2,1H3,(H,22,26)/t18-,20-/m0/s1
InChIKeyLIBIXDXWORZCQM-ICSRJNTNSA-N
XLogP1.31
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[(3S,3aS)-7-[6-(3-hydroxyprop-1-ynyl)-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-(3-hydroxyprop-1-ynyl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide (CID 56647914) is N-[[(3S,3aS)-7-[6-(3-hydroxyprop-1-ynyl)-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-(3-hydroxyprop-1-ynyl)-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-(3-hydroxyprop-1-ynyl)-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(C#CCO)nc4)cc3OC[C@@H]12.
What is the InChIKey of N-[[(3S,3aS)-7-[6-(3-hydroxyprop-1-ynyl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide?
The InChIKey is LIBIXDXWORZCQM-ICSRJNTNSA-N. The full InChI is InChI=1S/C21H19N3O5/c1-13(26)22-11-20-18-12-28-19-9-14(5-7-17(19)24(18)21(27)29-20)15-4-6-16(23-10-15)3-2-8-25/h4-7,9-10,18,20,25H,8,11-12H2,1H3,(H,22,26)/t18-,20-/m0/s1.
What are the key properties of N-[[(3S,3aS)-7-[6-(3-hydroxyprop-1-ynyl)-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-(3-hydroxyprop-1-ynyl)-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 393.40 g/mol, XLogP of 1.31, 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-(3-hydroxyprop-1-ynyl)-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 56647914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).