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

C21H21FN5O6P — CID 59243331

IUPAC[(3R,3aS)-7-fluoro-1-oxo-6-[4-[(2H-triazol-4-ylmethylamino)methyl]phenyl]-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)cc4)c(F)cc3N12
InChIInChI=1S/C21H21FN5O6P/c22-17-7-18-14(6-19-20(11-32-34(29,30)31)33-21(28)27(18)19)5-16(17)13-3-1-12(2-4-13)8-23-9-15-10-24-26-25-15/h1-5,7,10,19-20,23H,6,8-9,11H2,(H,24,25,26)(H2,29,30,31)/t19-,20-/m0/s1
InChIKeyIGYZJZJFBZFMMT-PMACEKPBSA-N
MW489.40 g/mol
LogP2.26
Rot. Bonds8

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

[(3R,3aS)-7-fluoro-1-oxo-6-[4-[(2H-triazol-4-ylmethylamino)methyl]phenyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate (PubChem CID 59243331) has the molecular formula C21H21FN5O6P and a molecular weight of 489.40 g/mol. Its IUPAC name is [(3R,3aS)-7-fluoro-1-oxo-6-[4-[(2H-triazol-4-ylmethylamino)methyl]phenyl]-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-[4-[(2H-triazol-4-ylmethylamino)methyl]phenyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate
PubChem CID59243331
Molecular FormulaC21H21FN5O6P
Molecular Weight489.40 g/mol
Exact Mass489.12
IUPAC Name[(3R,3aS)-7-fluoro-1-oxo-6-[4-[(2H-triazol-4-ylmethylamino)methyl]phenyl]-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)cc4)c(F)cc3N12
InChIInChI=1S/C21H21FN5O6P/c22-17-7-18-14(6-19-20(11-32-34(29,30)31)33-21(28)27(18)19)5-16(17)13-3-1-12(2-4-13)8-23-9-15-10-24-26-25-15/h1-5,7,10,19-20,23H,6,8-9,11H2,(H,24,25,26)(H2,29,30,31)/t19-,20-/m0/s1
InChIKeyIGYZJZJFBZFMMT-PMACEKPBSA-N
XLogP2.26
TPSA149.90 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.40
LogP ≤ 52.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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-[4-[(2H-triazol-4-ylmethylamino)methyl]phenyl]-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-[4-[(2H-triazol-4-ylmethylamino)methyl]phenyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate (CID 59243331) is [(3R,3aS)-7-fluoro-1-oxo-6-[4-[(2H-triazol-4-ylmethylamino)methyl]phenyl]-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-[4-[(2H-triazol-4-ylmethylamino)methyl]phenyl]-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-[4-[(2H-triazol-4-ylmethylamino)methyl]phenyl]-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)cc4)c(F)cc3N12.
What is the InChIKey of [(3R,3aS)-7-fluoro-1-oxo-6-[4-[(2H-triazol-4-ylmethylamino)methyl]phenyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate?
The InChIKey is IGYZJZJFBZFMMT-PMACEKPBSA-N. The full InChI is InChI=1S/C21H21FN5O6P/c22-17-7-18-14(6-19-20(11-32-34(29,30)31)33-21(28)27(18)19)5-16(17)13-3-1-12(2-4-13)8-23-9-15-10-24-26-25-15/h1-5,7,10,19-20,23H,6,8-9,11H2,(H,24,25,26)(H2,29,30,31)/t19-,20-/m0/s1.
What are the key properties of [(3R,3aS)-7-fluoro-1-oxo-6-[4-[(2H-triazol-4-ylmethylamino)methyl]phenyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate?
[(3R,3aS)-7-fluoro-1-oxo-6-[4-[(2H-triazol-4-ylmethylamino)methyl]phenyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate has a molecular weight of 489.40 g/mol, XLogP of 2.26, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aS)-7-fluoro-1-oxo-6-[4-[(2H-triazol-4-ylmethylamino)methyl]phenyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 59243331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).