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

C25H28FNO6 — CID 139993057

IUPAC1-(4-fluorophenyl)-3-[4-[1-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]but-3-enyl]phenyl]azetidin-2-one
SMILESC=CCC(c1ccc(C2CN(c3ccc(F)cc3)C2=O)cc1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C25H28FNO6/c1-2-3-18(24-23(31)22(30)21(29)20(13-28)33-24)14-4-6-15(7-5-14)19-12-27(25(19)32)17-10-8-16(26)9-11-17/h2,4-11,18-24,28-31H,1,3,12-13H2/t18?,19?,20-,21-,22+,23-,24+/m1/s1
InChIKeyVDYHKWRNSAKDMK-PUCHYLIASA-N
MW457.50 g/mol
LogP1.46
Rot. Bonds7

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

1-(4-fluorophenyl)-3-[4-[1-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]but-3-enyl]phenyl]azetidin-2-one (PubChem CID 139993057) has the molecular formula C25H28FNO6 and a molecular weight of 457.50 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[4-[1-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]but-3-enyl]phenyl]azetidin-2-one.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-[4-[1-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]but-3-enyl]phenyl]azetidin-2-one
PubChem CID139993057
Molecular FormulaC25H28FNO6
Molecular Weight457.50 g/mol
Exact Mass457.19
IUPAC Name1-(4-fluorophenyl)-3-[4-[1-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]but-3-enyl]phenyl]azetidin-2-one
SMILESC=CCC(c1ccc(C2CN(c3ccc(F)cc3)C2=O)cc1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C25H28FNO6/c1-2-3-18(24-23(31)22(30)21(29)20(13-28)33-24)14-4-6-15(7-5-14)19-12-27(25(19)32)17-10-8-16(26)9-11-17/h2,4-11,18-24,28-31H,1,3,12-13H2/t18?,19?,20-,21-,22+,23-,24+/m1/s1
InChIKeyVDYHKWRNSAKDMK-PUCHYLIASA-N
XLogP1.46
TPSA110.46 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.50
LogP ≤ 51.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-[4-[1-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]but-3-enyl]phenyl]azetidin-2-one?
The IUPAC name of 1-(4-fluorophenyl)-3-[4-[1-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]but-3-enyl]phenyl]azetidin-2-one (CID 139993057) is 1-(4-fluorophenyl)-3-[4-[1-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]but-3-enyl]phenyl]azetidin-2-one.
What is the SMILES notation for 1-(4-fluorophenyl)-3-[4-[1-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]but-3-enyl]phenyl]azetidin-2-one?
The canonical SMILES for 1-(4-fluorophenyl)-3-[4-[1-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]but-3-enyl]phenyl]azetidin-2-one is C=CCC(c1ccc(C2CN(c3ccc(F)cc3)C2=O)cc1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of 1-(4-fluorophenyl)-3-[4-[1-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]but-3-enyl]phenyl]azetidin-2-one?
The InChIKey is VDYHKWRNSAKDMK-PUCHYLIASA-N. The full InChI is InChI=1S/C25H28FNO6/c1-2-3-18(24-23(31)22(30)21(29)20(13-28)33-24)14-4-6-15(7-5-14)19-12-27(25(19)32)17-10-8-16(26)9-11-17/h2,4-11,18-24,28-31H,1,3,12-13H2/t18?,19?,20-,21-,22+,23-,24+/m1/s1.
What are the key properties of 1-(4-fluorophenyl)-3-[4-[1-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]but-3-enyl]phenyl]azetidin-2-one?
1-(4-fluorophenyl)-3-[4-[1-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]but-3-enyl]phenyl]azetidin-2-one has a molecular weight of 457.50 g/mol, XLogP of 1.46, 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-[1-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]but-3-enyl]phenyl]azetidin-2-one is sourced from PubChem (CID 139993057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).