[(3R,3aS)-6-[6-[4-(fluoromethyl)triazol-1-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methoxy-trihydroxyphosphanium

C19H18FN5O6P+ — CID 70908458

IUPAC[(3R,3aS)-6-[6-[4-(fluoromethyl)triazol-1-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methoxy-trihydroxyphosphanium
SMILESO=C1O[C@@H](CO[P+](O)(O)O)[C@@H]2Cc3cc(-c4ccc(-n5cc(CF)nn5)nc4)ccc3N12
InChIInChI=1S/C19H18FN5O6P/c20-7-14-9-24(23-22-14)18-4-2-12(8-21-18)11-1-3-15-13(5-11)6-16-17(10-30-32(27,28)29)31-19(26)25(15)16/h1-5,8-9,16-17,27-29H,6-7,10H2/q+1/t16-,17-/m0/s1
InChIKeyYJQHETFBUJRAJI-IRXDYDNUSA-N
MW462.35 g/mol
LogP1.72
Rot. Bonds6

About [(3R,3aS)-6-[6-[4-(fluoromethyl)triazol-1-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methoxy-trihydroxyphosphanium

[(3R,3aS)-6-[6-[4-(fluoromethyl)triazol-1-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methoxy-trihydroxyphosphanium (PubChem CID 70908458) has the molecular formula C19H18FN5O6P+ and a molecular weight of 462.35 g/mol. Its IUPAC name is [(3R,3aS)-6-[6-[4-(fluoromethyl)triazol-1-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methoxy-trihydroxyphosphanium.

Molecular Properties

Compound Name[(3R,3aS)-6-[6-[4-(fluoromethyl)triazol-1-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methoxy-trihydroxyphosphanium
PubChem CID70908458
Molecular FormulaC19H18FN5O6P+
Molecular Weight462.35 g/mol
Exact Mass462.10
IUPAC Name[(3R,3aS)-6-[6-[4-(fluoromethyl)triazol-1-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methoxy-trihydroxyphosphanium
SMILESO=C1O[C@@H](CO[P+](O)(O)O)[C@@H]2Cc3cc(-c4ccc(-n5cc(CF)nn5)nc4)ccc3N12
InChIInChI=1S/C19H18FN5O6P/c20-7-14-9-24(23-22-14)18-4-2-12(8-21-18)11-1-3-15-13(5-11)6-16-17(10-30-32(27,28)29)31-19(26)25(15)16/h1-5,8-9,16-17,27-29H,6-7,10H2/q+1/t16-,17-/m0/s1
InChIKeyYJQHETFBUJRAJI-IRXDYDNUSA-N
XLogP1.72
TPSA143.06 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.35
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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)-6-[6-[4-(fluoromethyl)triazol-1-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methoxy-trihydroxyphosphanium?
The IUPAC name of [(3R,3aS)-6-[6-[4-(fluoromethyl)triazol-1-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methoxy-trihydroxyphosphanium (CID 70908458) is [(3R,3aS)-6-[6-[4-(fluoromethyl)triazol-1-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methoxy-trihydroxyphosphanium.
What is the SMILES notation for [(3R,3aS)-6-[6-[4-(fluoromethyl)triazol-1-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methoxy-trihydroxyphosphanium?
The canonical SMILES for [(3R,3aS)-6-[6-[4-(fluoromethyl)triazol-1-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methoxy-trihydroxyphosphanium is O=C1O[C@@H](CO[P+](O)(O)O)[C@@H]2Cc3cc(-c4ccc(-n5cc(CF)nn5)nc4)ccc3N12.
What is the InChIKey of [(3R,3aS)-6-[6-[4-(fluoromethyl)triazol-1-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methoxy-trihydroxyphosphanium?
The InChIKey is YJQHETFBUJRAJI-IRXDYDNUSA-N. The full InChI is InChI=1S/C19H18FN5O6P/c20-7-14-9-24(23-22-14)18-4-2-12(8-21-18)11-1-3-15-13(5-11)6-16-17(10-30-32(27,28)29)31-19(26)25(15)16/h1-5,8-9,16-17,27-29H,6-7,10H2/q+1/t16-,17-/m0/s1.
What are the key properties of [(3R,3aS)-6-[6-[4-(fluoromethyl)triazol-1-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methoxy-trihydroxyphosphanium?
[(3R,3aS)-6-[6-[4-(fluoromethyl)triazol-1-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methoxy-trihydroxyphosphanium has a molecular weight of 462.35 g/mol, XLogP of 1.72, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aS)-6-[6-[4-(fluoromethyl)triazol-1-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methoxy-trihydroxyphosphanium is sourced from PubChem (CID 70908458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).