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

C23H26FNO6 — CID 139993042

IUPAC1-(4-fluorophenyl)-3-[4-[2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]phenyl]azetidin-2-one
SMILESO=C1C(c2ccc(CC[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)CN1c1ccc(F)cc1
InChIInChI=1S/C23H26FNO6/c24-15-6-8-16(9-7-15)25-11-17(23(25)30)14-4-1-13(2-5-14)3-10-18-20(27)22(29)21(28)19(12-26)31-18/h1-2,4-9,17-22,26-29H,3,10-12H2/t17?,18-,19+,20-,21+,22+/m0/s1
InChIKeyLKSZDDROVQHBSV-ACIGZRQVSA-N
MW431.46 g/mol
LogP0.73
Rot. Bonds6

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

1-(4-fluorophenyl)-3-[4-[2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]phenyl]azetidin-2-one (PubChem CID 139993042) has the molecular formula C23H26FNO6 and a molecular weight of 431.46 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[4-[2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]phenyl]azetidin-2-one.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-[4-[2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]phenyl]azetidin-2-one
PubChem CID139993042
Molecular FormulaC23H26FNO6
Molecular Weight431.46 g/mol
Exact Mass431.17
IUPAC Name1-(4-fluorophenyl)-3-[4-[2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]phenyl]azetidin-2-one
SMILESO=C1C(c2ccc(CC[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)CN1c1ccc(F)cc1
InChIInChI=1S/C23H26FNO6/c24-15-6-8-16(9-7-15)25-11-17(23(25)30)14-4-1-13(2-5-14)3-10-18-20(27)22(29)21(28)19(12-26)31-18/h1-2,4-9,17-22,26-29H,3,10-12H2/t17?,18-,19+,20-,21+,22+/m0/s1
InChIKeyLKSZDDROVQHBSV-ACIGZRQVSA-N
XLogP0.73
TPSA110.46 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.46
LogP ≤ 50.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-[4-[2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]phenyl]azetidin-2-one?
The IUPAC name of 1-(4-fluorophenyl)-3-[4-[2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]phenyl]azetidin-2-one (CID 139993042) is 1-(4-fluorophenyl)-3-[4-[2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]phenyl]azetidin-2-one.
What is the SMILES notation for 1-(4-fluorophenyl)-3-[4-[2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]phenyl]azetidin-2-one?
The canonical SMILES for 1-(4-fluorophenyl)-3-[4-[2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]phenyl]azetidin-2-one is O=C1C(c2ccc(CC[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-[2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]phenyl]azetidin-2-one?
The InChIKey is LKSZDDROVQHBSV-ACIGZRQVSA-N. The full InChI is InChI=1S/C23H26FNO6/c24-15-6-8-16(9-7-15)25-11-17(23(25)30)14-4-1-13(2-5-14)3-10-18-20(27)22(29)21(28)19(12-26)31-18/h1-2,4-9,17-22,26-29H,3,10-12H2/t17?,18-,19+,20-,21+,22+/m0/s1.
What are the key properties of 1-(4-fluorophenyl)-3-[4-[2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]phenyl]azetidin-2-one?
1-(4-fluorophenyl)-3-[4-[2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]phenyl]azetidin-2-one has a molecular weight of 431.46 g/mol, XLogP of 0.73, 6 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-[2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]phenyl]azetidin-2-one is sourced from PubChem (CID 139993042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).