N-acetyl-acetyloxy-N-[[(3aS)-6-(6-cyano-3-pyridinyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]phosphonamidic acid

C21H19N4O7P — CID 166826037

IUPACN-acetyl-acetyloxy-N-[[(3aS)-6-(6-cyano-3-pyridinyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]phosphonamidic acid
SMILESCC(=O)OP(=O)(O)N(CC1OC(=O)N2c3ccc(-c4ccc(C#N)nc4)cc3C[C@@H]12)C(C)=O
InChIInChI=1S/C21H19N4O7P/c1-12(26)24(33(29,30)32-13(2)27)11-20-19-8-16-7-14(15-3-5-17(9-22)23-10-15)4-6-18(16)25(19)21(28)31-20/h3-7,10,19-20H,8,11H2,1-2H3,(H,29,30)/t19-,20?/m0/s1
InChIKeyDMOGSNXFVTZPFH-XJDOXCRVSA-N
MW470.38 g/mol
LogP2.38
Rot. Bonds5

About N-acetyl-acetyloxy-N-[[(3aS)-6-(6-cyano-3-pyridinyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]phosphonamidic acid

N-acetyl-acetyloxy-N-[[(3aS)-6-(6-cyano-3-pyridinyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]phosphonamidic acid (PubChem CID 166826037) has the molecular formula C21H19N4O7P and a molecular weight of 470.38 g/mol. Its IUPAC name is N-acetyl-acetyloxy-N-[[(3aS)-6-(6-cyano-3-pyridinyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]phosphonamidic acid.

Molecular Properties

Compound NameN-acetyl-acetyloxy-N-[[(3aS)-6-(6-cyano-3-pyridinyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]phosphonamidic acid
PubChem CID166826037
Molecular FormulaC21H19N4O7P
Molecular Weight470.38 g/mol
Exact Mass470.10
IUPAC NameN-acetyl-acetyloxy-N-[[(3aS)-6-(6-cyano-3-pyridinyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]phosphonamidic acid
SMILESCC(=O)OP(=O)(O)N(CC1OC(=O)N2c3ccc(-c4ccc(C#N)nc4)cc3C[C@@H]12)C(C)=O
InChIInChI=1S/C21H19N4O7P/c1-12(26)24(33(29,30)32-13(2)27)11-20-19-8-16-7-14(15-3-5-17(9-22)23-10-15)4-6-18(16)25(19)21(28)31-20/h3-7,10,19-20H,8,11H2,1-2H3,(H,29,30)/t19-,20?/m0/s1
InChIKeyDMOGSNXFVTZPFH-XJDOXCRVSA-N
XLogP2.38
TPSA150.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.38
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-acetyl-acetyloxy-N-[[(3aS)-6-(6-cyano-3-pyridinyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]phosphonamidic acid?
The IUPAC name of N-acetyl-acetyloxy-N-[[(3aS)-6-(6-cyano-3-pyridinyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]phosphonamidic acid (CID 166826037) is N-acetyl-acetyloxy-N-[[(3aS)-6-(6-cyano-3-pyridinyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]phosphonamidic acid.
What is the SMILES notation for N-acetyl-acetyloxy-N-[[(3aS)-6-(6-cyano-3-pyridinyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]phosphonamidic acid?
The canonical SMILES for N-acetyl-acetyloxy-N-[[(3aS)-6-(6-cyano-3-pyridinyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]phosphonamidic acid is CC(=O)OP(=O)(O)N(CC1OC(=O)N2c3ccc(-c4ccc(C#N)nc4)cc3C[C@@H]12)C(C)=O.
What is the InChIKey of N-acetyl-acetyloxy-N-[[(3aS)-6-(6-cyano-3-pyridinyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]phosphonamidic acid?
The InChIKey is DMOGSNXFVTZPFH-XJDOXCRVSA-N. The full InChI is InChI=1S/C21H19N4O7P/c1-12(26)24(33(29,30)32-13(2)27)11-20-19-8-16-7-14(15-3-5-17(9-22)23-10-15)4-6-18(16)25(19)21(28)31-20/h3-7,10,19-20H,8,11H2,1-2H3,(H,29,30)/t19-,20?/m0/s1.
What are the key properties of N-acetyl-acetyloxy-N-[[(3aS)-6-(6-cyano-3-pyridinyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]phosphonamidic acid?
N-acetyl-acetyloxy-N-[[(3aS)-6-(6-cyano-3-pyridinyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]phosphonamidic acid has a molecular weight of 470.38 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-acetyl-acetyloxy-N-[[(3aS)-6-(6-cyano-3-pyridinyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]phosphonamidic acid is sourced from PubChem (CID 166826037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).