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

C24H28FNO6 — CID 139993058

IUPAC1-(4-fluorophenyl)-3-[4-[3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propyl]phenyl]azetidin-2-one
SMILESO=C1C(c2ccc(CCC[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)CN1c1ccc(F)cc1
InChIInChI=1S/C24H28FNO6/c25-16-8-10-17(11-9-16)26-12-18(24(26)31)15-6-4-14(5-7-15)2-1-3-19-21(28)23(30)22(29)20(13-27)32-19/h4-11,18-23,27-30H,1-3,12-13H2/t18?,19-,20+,21-,22+,23+/m0/s1
InChIKeyBUMGRRSHKYEIDK-DDYJWGOMSA-N
MW445.49 g/mol
LogP1.12
Rot. Bonds7

About 1-(4-fluorophenyl)-3-[4-[3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]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]propyl]phenyl]azetidin-2-one (PubChem CID 139993058) has the molecular formula C24H28FNO6 and a molecular weight of 445.49 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]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]propyl]phenyl]azetidin-2-one
PubChem CID139993058
Molecular FormulaC24H28FNO6
Molecular Weight445.49 g/mol
Exact Mass445.19
IUPAC Name1-(4-fluorophenyl)-3-[4-[3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propyl]phenyl]azetidin-2-one
SMILESO=C1C(c2ccc(CCC[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)CN1c1ccc(F)cc1
InChIInChI=1S/C24H28FNO6/c25-16-8-10-17(11-9-16)26-12-18(24(26)31)15-6-4-14(5-7-15)2-1-3-19-21(28)23(30)22(29)20(13-27)32-19/h4-11,18-23,27-30H,1-3,12-13H2/t18?,19-,20+,21-,22+,23+/m0/s1
InChIKeyBUMGRRSHKYEIDK-DDYJWGOMSA-N
XLogP1.12
TPSA110.46 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.49
LogP ≤ 51.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

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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]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]propyl]phenyl]azetidin-2-one (CID 139993058) is 1-(4-fluorophenyl)-3-[4-[3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]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]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]propyl]phenyl]azetidin-2-one is O=C1C(c2ccc(CCC[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]propyl]phenyl]azetidin-2-one?
The InChIKey is BUMGRRSHKYEIDK-DDYJWGOMSA-N. The full InChI is InChI=1S/C24H28FNO6/c25-16-8-10-17(11-9-16)26-12-18(24(26)31)15-6-4-14(5-7-15)2-1-3-19-21(28)23(30)22(29)20(13-27)32-19/h4-11,18-23,27-30H,1-3,12-13H2/t18?,19-,20+,21-,22+,23+/m0/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]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]propyl]phenyl]azetidin-2-one has a molecular weight of 445.49 g/mol, XLogP of 1.12, 7 rotatable bonds, 4 hydrogen bond donors, and 6 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]propyl]phenyl]azetidin-2-one is sourced from PubChem (CID 139993058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).