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

C25H30FNO6 — CID 139993044

IUPAC1-(4-fluorophenyl)-3-[4-[4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butyl]phenyl]azetidin-2-one
SMILESO=C1C(c2ccc(CCCC[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)CN1c1ccc(F)cc1
InChIInChI=1S/C25H30FNO6/c26-17-9-11-18(12-10-17)27-13-19(25(27)32)16-7-5-15(6-8-16)3-1-2-4-20-22(29)24(31)23(30)21(14-28)33-20/h5-12,19-24,28-31H,1-4,13-14H2/t19?,20-,21+,22-,23+,24+/m0/s1
InChIKeyNKILCPVLKOSFPW-OXTAILBZSA-N
MW459.51 g/mol
LogP1.51
Rot. Bonds8

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

1-(4-fluorophenyl)-3-[4-[4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butyl]phenyl]azetidin-2-one (PubChem CID 139993044) has the molecular formula C25H30FNO6 and a molecular weight of 459.51 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[4-[4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butyl]phenyl]azetidin-2-one.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-[4-[4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butyl]phenyl]azetidin-2-one
PubChem CID139993044
Molecular FormulaC25H30FNO6
Molecular Weight459.51 g/mol
Exact Mass459.21
IUPAC Name1-(4-fluorophenyl)-3-[4-[4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butyl]phenyl]azetidin-2-one
SMILESO=C1C(c2ccc(CCCC[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)CN1c1ccc(F)cc1
InChIInChI=1S/C25H30FNO6/c26-17-9-11-18(12-10-17)27-13-19(25(27)32)16-7-5-15(6-8-16)3-1-2-4-20-22(29)24(31)23(30)21(14-28)33-20/h5-12,19-24,28-31H,1-4,13-14H2/t19?,20-,21+,22-,23+,24+/m0/s1
InChIKeyNKILCPVLKOSFPW-OXTAILBZSA-N
XLogP1.51
TPSA110.46 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.51
LogP ≤ 51.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-[4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butyl]phenyl]azetidin-2-one?
The IUPAC name of 1-(4-fluorophenyl)-3-[4-[4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butyl]phenyl]azetidin-2-one (CID 139993044) is 1-(4-fluorophenyl)-3-[4-[4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butyl]phenyl]azetidin-2-one.
What is the SMILES notation for 1-(4-fluorophenyl)-3-[4-[4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butyl]phenyl]azetidin-2-one?
The canonical SMILES for 1-(4-fluorophenyl)-3-[4-[4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butyl]phenyl]azetidin-2-one is O=C1C(c2ccc(CCCC[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-[4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butyl]phenyl]azetidin-2-one?
The InChIKey is NKILCPVLKOSFPW-OXTAILBZSA-N. The full InChI is InChI=1S/C25H30FNO6/c26-17-9-11-18(12-10-17)27-13-19(25(27)32)16-7-5-15(6-8-16)3-1-2-4-20-22(29)24(31)23(30)21(14-28)33-20/h5-12,19-24,28-31H,1-4,13-14H2/t19?,20-,21+,22-,23+,24+/m0/s1.
What are the key properties of 1-(4-fluorophenyl)-3-[4-[4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butyl]phenyl]azetidin-2-one?
1-(4-fluorophenyl)-3-[4-[4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butyl]phenyl]azetidin-2-one has a molecular weight of 459.51 g/mol, XLogP of 1.51, 8 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-[4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butyl]phenyl]azetidin-2-one is sourced from PubChem (CID 139993044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).