[(3R,3aS)-7-fluoro-1-oxo-6-[6-[(2H-triazol-4-ylmethylamino)methyl]-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate

C20H20FN6O6P — CID 70908353

IUPAC[(3R,3aS)-7-fluoro-1-oxo-6-[6-[(2H-triazol-4-ylmethylamino)methyl]-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate
SMILESO=C1O[C@@H](COP(=O)(O)O)[C@@H]2Cc3cc(-c4ccc(CNCc5cn[nH]n5)nc4)c(F)cc3N12
InChIInChI=1S/C20H20FN6O6P/c21-16-5-17-12(4-18-19(10-32-34(29,30)31)33-20(28)27(17)18)3-15(16)11-1-2-13(23-6-11)7-22-8-14-9-24-26-25-14/h1-3,5-6,9,18-19,22H,4,7-8,10H2,(H,24,25,26)(H2,29,30,31)/t18-,19-/m0/s1
InChIKeySZASVKVZRAOENA-OALUTQOASA-N
MW490.39 g/mol
LogP1.65
Rot. Bonds8

About [(3R,3aS)-7-fluoro-1-oxo-6-[6-[(2H-triazol-4-ylmethylamino)methyl]-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate

[(3R,3aS)-7-fluoro-1-oxo-6-[6-[(2H-triazol-4-ylmethylamino)methyl]-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate (PubChem CID 70908353) has the molecular formula C20H20FN6O6P and a molecular weight of 490.39 g/mol. Its IUPAC name is [(3R,3aS)-7-fluoro-1-oxo-6-[6-[(2H-triazol-4-ylmethylamino)methyl]-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(3R,3aS)-7-fluoro-1-oxo-6-[6-[(2H-triazol-4-ylmethylamino)methyl]-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate
PubChem CID70908353
Molecular FormulaC20H20FN6O6P
Molecular Weight490.39 g/mol
Exact Mass490.12
IUPAC Name[(3R,3aS)-7-fluoro-1-oxo-6-[6-[(2H-triazol-4-ylmethylamino)methyl]-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate
SMILESO=C1O[C@@H](COP(=O)(O)O)[C@@H]2Cc3cc(-c4ccc(CNCc5cn[nH]n5)nc4)c(F)cc3N12
InChIInChI=1S/C20H20FN6O6P/c21-16-5-17-12(4-18-19(10-32-34(29,30)31)33-20(28)27(17)18)3-15(16)11-1-2-13(23-6-11)7-22-8-14-9-24-26-25-14/h1-3,5-6,9,18-19,22H,4,7-8,10H2,(H,24,25,26)(H2,29,30,31)/t18-,19-/m0/s1
InChIKeySZASVKVZRAOENA-OALUTQOASA-N
XLogP1.65
TPSA162.79 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.39
LogP ≤ 51.65
H-Bond Donors ≤ 54
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 [(3R,3aS)-7-fluoro-1-oxo-6-[6-[(2H-triazol-4-ylmethylamino)methyl]-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate?
The IUPAC name of [(3R,3aS)-7-fluoro-1-oxo-6-[6-[(2H-triazol-4-ylmethylamino)methyl]-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate (CID 70908353) is [(3R,3aS)-7-fluoro-1-oxo-6-[6-[(2H-triazol-4-ylmethylamino)methyl]-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(3R,3aS)-7-fluoro-1-oxo-6-[6-[(2H-triazol-4-ylmethylamino)methyl]-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(3R,3aS)-7-fluoro-1-oxo-6-[6-[(2H-triazol-4-ylmethylamino)methyl]-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate is O=C1O[C@@H](COP(=O)(O)O)[C@@H]2Cc3cc(-c4ccc(CNCc5cn[nH]n5)nc4)c(F)cc3N12.
What is the InChIKey of [(3R,3aS)-7-fluoro-1-oxo-6-[6-[(2H-triazol-4-ylmethylamino)methyl]-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate?
The InChIKey is SZASVKVZRAOENA-OALUTQOASA-N. The full InChI is InChI=1S/C20H20FN6O6P/c21-16-5-17-12(4-18-19(10-32-34(29,30)31)33-20(28)27(17)18)3-15(16)11-1-2-13(23-6-11)7-22-8-14-9-24-26-25-14/h1-3,5-6,9,18-19,22H,4,7-8,10H2,(H,24,25,26)(H2,29,30,31)/t18-,19-/m0/s1.
What are the key properties of [(3R,3aS)-7-fluoro-1-oxo-6-[6-[(2H-triazol-4-ylmethylamino)methyl]-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate?
[(3R,3aS)-7-fluoro-1-oxo-6-[6-[(2H-triazol-4-ylmethylamino)methyl]-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate has a molecular weight of 490.39 g/mol, XLogP of 1.65, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aS)-7-fluoro-1-oxo-6-[6-[(2H-triazol-4-ylmethylamino)methyl]-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 70908353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).