1-(4-fluorophenyl)-3-[4-[3-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxy]propyl]phenyl]azetidin-2-one

C25H30FNO7 — CID 139993055

IUPAC1-(4-fluorophenyl)-3-[4-[3-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxy]propyl]phenyl]azetidin-2-one
SMILESO=C1C(c2ccc(CCCOC[C@@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)cc2)CN1c1ccc(F)cc1
InChIInChI=1S/C25H30FNO7/c26-17-7-9-18(10-8-17)27-12-19(25(27)32)16-5-3-15(4-6-16)2-1-11-33-14-21-23(30)24(31)22(29)20(13-28)34-21/h3-10,19-24,28-31H,1-2,11-14H2/t19?,20-,21+,22-,23+,24-/m1/s1
InChIKeyYQWRLOJFTDWAMB-QXSLLXTNSA-N
MW475.51 g/mol
LogP0.75
Rot. Bonds9

About 1-(4-fluorophenyl)-3-[4-[3-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxy]propyl]phenyl]azetidin-2-one

1-(4-fluorophenyl)-3-[4-[3-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxy]propyl]phenyl]azetidin-2-one (PubChem CID 139993055) has the molecular formula C25H30FNO7 and a molecular weight of 475.51 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[4-[3-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxy]propyl]phenyl]azetidin-2-one.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-[4-[3-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxy]propyl]phenyl]azetidin-2-one
PubChem CID139993055
Molecular FormulaC25H30FNO7
Molecular Weight475.51 g/mol
Exact Mass475.20
IUPAC Name1-(4-fluorophenyl)-3-[4-[3-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxy]propyl]phenyl]azetidin-2-one
SMILESO=C1C(c2ccc(CCCOC[C@@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)cc2)CN1c1ccc(F)cc1
InChIInChI=1S/C25H30FNO7/c26-17-7-9-18(10-8-17)27-12-19(25(27)32)16-5-3-15(4-6-16)2-1-11-33-14-21-23(30)24(31)22(29)20(13-28)34-21/h3-10,19-24,28-31H,1-2,11-14H2/t19?,20-,21+,22-,23+,24-/m1/s1
InChIKeyYQWRLOJFTDWAMB-QXSLLXTNSA-N
XLogP0.75
TPSA119.69 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.51
LogP ≤ 50.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-[4-[3-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxy]propyl]phenyl]azetidin-2-one?
The IUPAC name of 1-(4-fluorophenyl)-3-[4-[3-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxy]propyl]phenyl]azetidin-2-one (CID 139993055) is 1-(4-fluorophenyl)-3-[4-[3-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxy]propyl]phenyl]azetidin-2-one.
What is the SMILES notation for 1-(4-fluorophenyl)-3-[4-[3-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxy]propyl]phenyl]azetidin-2-one?
The canonical SMILES for 1-(4-fluorophenyl)-3-[4-[3-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxy]propyl]phenyl]azetidin-2-one is O=C1C(c2ccc(CCCOC[C@@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)cc2)CN1c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-3-[4-[3-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxy]propyl]phenyl]azetidin-2-one?
The InChIKey is YQWRLOJFTDWAMB-QXSLLXTNSA-N. The full InChI is InChI=1S/C25H30FNO7/c26-17-7-9-18(10-8-17)27-12-19(25(27)32)16-5-3-15(4-6-16)2-1-11-33-14-21-23(30)24(31)22(29)20(13-28)34-21/h3-10,19-24,28-31H,1-2,11-14H2/t19?,20-,21+,22-,23+,24-/m1/s1.
What are the key properties of 1-(4-fluorophenyl)-3-[4-[3-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxy]propyl]phenyl]azetidin-2-one?
1-(4-fluorophenyl)-3-[4-[3-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxy]propyl]phenyl]azetidin-2-one has a molecular weight of 475.51 g/mol, XLogP of 0.75, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-[4-[3-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxy]propyl]phenyl]azetidin-2-one is sourced from PubChem (CID 139993055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).