[(2R,3S,4S,7S)-3-[(4-fluorophenyl)methyl]-4-methyl-6-oxo-2-(2-phenylethyl)-1,5-dioxonan-7-yl]azanium chloride

C23H29ClFNO3 — CID 118644094

IUPAC[(2R,3S,4S,7S)-3-[(4-fluorophenyl)methyl]-4-methyl-6-oxo-2-(2-phenylethyl)-1,5-dioxonan-7-yl]azanium chloride
SMILESC[C@@H]1OC(=O)[C@@H]([NH3+])CCO[C@H](CCc2ccccc2)[C@H]1Cc1ccc(F)cc1.[Cl-]
InChIInChI=1S/C23H28FNO3.ClH/c1-16-20(15-18-7-10-19(24)11-8-18)22(12-9-17-5-3-2-4-6-17)27-14-13-21(25)23(26)28-16;/h2-8,10-11,16,20-22H,9,12-15,25H2,1H3;1H/t16-,20-,21-,22+;/m0./s1
InChIKeyNJLWEGHAXJFIFD-MPPNKIGUSA-N
MW421.94 g/mol
LogP-0.05
Rot. Bonds5

About [(2R,3S,4S,7S)-3-[(4-fluorophenyl)methyl]-4-methyl-6-oxo-2-(2-phenylethyl)-1,5-dioxonan-7-yl]azanium chloride

[(2R,3S,4S,7S)-3-[(4-fluorophenyl)methyl]-4-methyl-6-oxo-2-(2-phenylethyl)-1,5-dioxonan-7-yl]azanium chloride (PubChem CID 118644094) has the molecular formula C23H29ClFNO3 and a molecular weight of 421.94 g/mol. Its IUPAC name is [(2R,3S,4S,7S)-3-[(4-fluorophenyl)methyl]-4-methyl-6-oxo-2-(2-phenylethyl)-1,5-dioxonan-7-yl]azanium chloride.

Molecular Properties

Compound Name[(2R,3S,4S,7S)-3-[(4-fluorophenyl)methyl]-4-methyl-6-oxo-2-(2-phenylethyl)-1,5-dioxonan-7-yl]azanium chloride
PubChem CID118644094
Molecular FormulaC23H29ClFNO3
Molecular Weight421.94 g/mol
Exact Mass421.18
IUPAC Name[(2R,3S,4S,7S)-3-[(4-fluorophenyl)methyl]-4-methyl-6-oxo-2-(2-phenylethyl)-1,5-dioxonan-7-yl]azanium chloride
SMILESC[C@@H]1OC(=O)[C@@H]([NH3+])CCO[C@H](CCc2ccccc2)[C@H]1Cc1ccc(F)cc1.[Cl-]
InChIInChI=1S/C23H28FNO3.ClH/c1-16-20(15-18-7-10-19(24)11-8-18)22(12-9-17-5-3-2-4-6-17)27-14-13-21(25)23(26)28-16;/h2-8,10-11,16,20-22H,9,12-15,25H2,1H3;1H/t16-,20-,21-,22+;/m0./s1
InChIKeyNJLWEGHAXJFIFD-MPPNKIGUSA-N
XLogP-0.05
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.94
LogP ≤ 5-0.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,7S)-3-[(4-fluorophenyl)methyl]-4-methyl-6-oxo-2-(2-phenylethyl)-1,5-dioxonan-7-yl]azanium chloride?
The IUPAC name of [(2R,3S,4S,7S)-3-[(4-fluorophenyl)methyl]-4-methyl-6-oxo-2-(2-phenylethyl)-1,5-dioxonan-7-yl]azanium chloride (CID 118644094) is [(2R,3S,4S,7S)-3-[(4-fluorophenyl)methyl]-4-methyl-6-oxo-2-(2-phenylethyl)-1,5-dioxonan-7-yl]azanium chloride.
What is the SMILES notation for [(2R,3S,4S,7S)-3-[(4-fluorophenyl)methyl]-4-methyl-6-oxo-2-(2-phenylethyl)-1,5-dioxonan-7-yl]azanium chloride?
The canonical SMILES for [(2R,3S,4S,7S)-3-[(4-fluorophenyl)methyl]-4-methyl-6-oxo-2-(2-phenylethyl)-1,5-dioxonan-7-yl]azanium chloride is C[C@@H]1OC(=O)[C@@H]([NH3+])CCO[C@H](CCc2ccccc2)[C@H]1Cc1ccc(F)cc1.[Cl-].
What is the InChIKey of [(2R,3S,4S,7S)-3-[(4-fluorophenyl)methyl]-4-methyl-6-oxo-2-(2-phenylethyl)-1,5-dioxonan-7-yl]azanium chloride?
The InChIKey is NJLWEGHAXJFIFD-MPPNKIGUSA-N. The full InChI is InChI=1S/C23H28FNO3.ClH/c1-16-20(15-18-7-10-19(24)11-8-18)22(12-9-17-5-3-2-4-6-17)27-14-13-21(25)23(26)28-16;/h2-8,10-11,16,20-22H,9,12-15,25H2,1H3;1H/t16-,20-,21-,22+;/m0./s1.
What are the key properties of [(2R,3S,4S,7S)-3-[(4-fluorophenyl)methyl]-4-methyl-6-oxo-2-(2-phenylethyl)-1,5-dioxonan-7-yl]azanium chloride?
[(2R,3S,4S,7S)-3-[(4-fluorophenyl)methyl]-4-methyl-6-oxo-2-(2-phenylethyl)-1,5-dioxonan-7-yl]azanium chloride has a molecular weight of 421.94 g/mol, XLogP of -0.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,7S)-3-[(4-fluorophenyl)methyl]-4-methyl-6-oxo-2-(2-phenylethyl)-1,5-dioxonan-7-yl]azanium chloride is sourced from PubChem (CID 118644094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).