1-[1-benzyl-5-fluoro-6-[2-[1-(sulfinatoamino)cyclobutyl]ethoxy]-2,3-dihydro-1H-inden-2-yl]azetidine

C25H30FN2O3S- — CID 90401916

IUPAC1-[1-benzyl-5-fluoro-6-[2-[1-(sulfinatoamino)cyclobutyl]ethoxy]-2,3-dihydro-1H-inden-2-yl]azetidine
SMILESO=S([O-])NC1(CCOc2cc3c(cc2F)CC(N2CCC2)C3Cc2ccccc2)CCC1
InChIInChI=1S/C25H31FN2O3S/c26-22-15-19-16-23(28-11-5-12-28)21(14-18-6-2-1-3-7-18)20(19)17-24(22)31-13-10-25(8-4-9-25)27-32(29)30/h1-3,6-7,15,17,21,23,27H,4-5,8-14,16H2,(H,29,30)/p-1
InChIKeyJWAKFWFGXHWKNQ-UHFFFAOYSA-M
MW457.59 g/mol
LogP3.86
Rot. Bonds9

About 1-[1-benzyl-5-fluoro-6-[2-[1-(sulfinatoamino)cyclobutyl]ethoxy]-2,3-dihydro-1H-inden-2-yl]azetidine

1-[1-benzyl-5-fluoro-6-[2-[1-(sulfinatoamino)cyclobutyl]ethoxy]-2,3-dihydro-1H-inden-2-yl]azetidine (PubChem CID 90401916) has the molecular formula C25H30FN2O3S- and a molecular weight of 457.59 g/mol. Its IUPAC name is 1-[1-benzyl-5-fluoro-6-[2-[1-(sulfinatoamino)cyclobutyl]ethoxy]-2,3-dihydro-1H-inden-2-yl]azetidine.

Molecular Properties

Compound Name1-[1-benzyl-5-fluoro-6-[2-[1-(sulfinatoamino)cyclobutyl]ethoxy]-2,3-dihydro-1H-inden-2-yl]azetidine
PubChem CID90401916
Molecular FormulaC25H30FN2O3S-
Molecular Weight457.59 g/mol
Exact Mass457.20
IUPAC Name1-[1-benzyl-5-fluoro-6-[2-[1-(sulfinatoamino)cyclobutyl]ethoxy]-2,3-dihydro-1H-inden-2-yl]azetidine
SMILESO=S([O-])NC1(CCOc2cc3c(cc2F)CC(N2CCC2)C3Cc2ccccc2)CCC1
InChIInChI=1S/C25H31FN2O3S/c26-22-15-19-16-23(28-11-5-12-28)21(14-18-6-2-1-3-7-18)20(19)17-24(22)31-13-10-25(8-4-9-25)27-32(29)30/h1-3,6-7,15,17,21,23,27H,4-5,8-14,16H2,(H,29,30)/p-1
InChIKeyJWAKFWFGXHWKNQ-UHFFFAOYSA-M
XLogP3.86
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.59
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-benzyl-5-fluoro-6-[2-[1-(sulfinatoamino)cyclobutyl]ethoxy]-2,3-dihydro-1H-inden-2-yl]azetidine?
The IUPAC name of 1-[1-benzyl-5-fluoro-6-[2-[1-(sulfinatoamino)cyclobutyl]ethoxy]-2,3-dihydro-1H-inden-2-yl]azetidine (CID 90401916) is 1-[1-benzyl-5-fluoro-6-[2-[1-(sulfinatoamino)cyclobutyl]ethoxy]-2,3-dihydro-1H-inden-2-yl]azetidine.
What is the SMILES notation for 1-[1-benzyl-5-fluoro-6-[2-[1-(sulfinatoamino)cyclobutyl]ethoxy]-2,3-dihydro-1H-inden-2-yl]azetidine?
The canonical SMILES for 1-[1-benzyl-5-fluoro-6-[2-[1-(sulfinatoamino)cyclobutyl]ethoxy]-2,3-dihydro-1H-inden-2-yl]azetidine is O=S([O-])NC1(CCOc2cc3c(cc2F)CC(N2CCC2)C3Cc2ccccc2)CCC1.
What is the InChIKey of 1-[1-benzyl-5-fluoro-6-[2-[1-(sulfinatoamino)cyclobutyl]ethoxy]-2,3-dihydro-1H-inden-2-yl]azetidine?
The InChIKey is JWAKFWFGXHWKNQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H31FN2O3S/c26-22-15-19-16-23(28-11-5-12-28)21(14-18-6-2-1-3-7-18)20(19)17-24(22)31-13-10-25(8-4-9-25)27-32(29)30/h1-3,6-7,15,17,21,23,27H,4-5,8-14,16H2,(H,29,30)/p-1.
What are the key properties of 1-[1-benzyl-5-fluoro-6-[2-[1-(sulfinatoamino)cyclobutyl]ethoxy]-2,3-dihydro-1H-inden-2-yl]azetidine?
1-[1-benzyl-5-fluoro-6-[2-[1-(sulfinatoamino)cyclobutyl]ethoxy]-2,3-dihydro-1H-inden-2-yl]azetidine has a molecular weight of 457.59 g/mol, XLogP of 3.86, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-benzyl-5-fluoro-6-[2-[1-(sulfinatoamino)cyclobutyl]ethoxy]-2,3-dihydro-1H-inden-2-yl]azetidine is sourced from PubChem (CID 90401916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).