1-[5-fluoro-1-[(3-fluorophenyl)methyl]-6-[[1-(sulfinoamino)cyclobutyl]methyl]-2,3-dihydro-1H-inden-2-yl]azetidine

C24H28F2N2O2S — CID 90401791

IUPAC1-[5-fluoro-1-[(3-fluorophenyl)methyl]-6-[[1-(sulfinoamino)cyclobutyl]methyl]-2,3-dihydro-1H-inden-2-yl]azetidine
SMILESO=S(O)NC1(Cc2cc3c(cc2F)CC(N2CCC2)C3Cc2cccc(F)c2)CCC1
InChIInChI=1S/C24H28F2N2O2S/c25-19-5-1-4-16(10-19)11-21-20-12-18(15-24(6-2-7-24)27-31(29)30)22(26)13-17(20)14-23(21)28-8-3-9-28/h1,4-5,10,12-13,21,23,27H,2-3,6-9,11,14-15H2,(H,29,30)
InChIKeySJBUEKOPIKQVLR-UHFFFAOYSA-N
MW446.56 g/mol
LogP4.11
Rot. Bonds7

About 1-[5-fluoro-1-[(3-fluorophenyl)methyl]-6-[[1-(sulfinoamino)cyclobutyl]methyl]-2,3-dihydro-1H-inden-2-yl]azetidine

1-[5-fluoro-1-[(3-fluorophenyl)methyl]-6-[[1-(sulfinoamino)cyclobutyl]methyl]-2,3-dihydro-1H-inden-2-yl]azetidine (PubChem CID 90401791) has the molecular formula C24H28F2N2O2S and a molecular weight of 446.56 g/mol. Its IUPAC name is 1-[5-fluoro-1-[(3-fluorophenyl)methyl]-6-[[1-(sulfinoamino)cyclobutyl]methyl]-2,3-dihydro-1H-inden-2-yl]azetidine.

Molecular Properties

Compound Name1-[5-fluoro-1-[(3-fluorophenyl)methyl]-6-[[1-(sulfinoamino)cyclobutyl]methyl]-2,3-dihydro-1H-inden-2-yl]azetidine
PubChem CID90401791
Molecular FormulaC24H28F2N2O2S
Molecular Weight446.56 g/mol
Exact Mass446.18
IUPAC Name1-[5-fluoro-1-[(3-fluorophenyl)methyl]-6-[[1-(sulfinoamino)cyclobutyl]methyl]-2,3-dihydro-1H-inden-2-yl]azetidine
SMILESO=S(O)NC1(Cc2cc3c(cc2F)CC(N2CCC2)C3Cc2cccc(F)c2)CCC1
InChIInChI=1S/C24H28F2N2O2S/c25-19-5-1-4-16(10-19)11-21-20-12-18(15-24(6-2-7-24)27-31(29)30)22(26)13-17(20)14-23(21)28-8-3-9-28/h1,4-5,10,12-13,21,23,27H,2-3,6-9,11,14-15H2,(H,29,30)
InChIKeySJBUEKOPIKQVLR-UHFFFAOYSA-N
XLogP4.11
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.56
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[5-fluoro-1-[(3-fluorophenyl)methyl]-6-[[1-(sulfinoamino)cyclobutyl]methyl]-2,3-dihydro-1H-inden-2-yl]azetidine?
The IUPAC name of 1-[5-fluoro-1-[(3-fluorophenyl)methyl]-6-[[1-(sulfinoamino)cyclobutyl]methyl]-2,3-dihydro-1H-inden-2-yl]azetidine (CID 90401791) is 1-[5-fluoro-1-[(3-fluorophenyl)methyl]-6-[[1-(sulfinoamino)cyclobutyl]methyl]-2,3-dihydro-1H-inden-2-yl]azetidine.
What is the SMILES notation for 1-[5-fluoro-1-[(3-fluorophenyl)methyl]-6-[[1-(sulfinoamino)cyclobutyl]methyl]-2,3-dihydro-1H-inden-2-yl]azetidine?
The canonical SMILES for 1-[5-fluoro-1-[(3-fluorophenyl)methyl]-6-[[1-(sulfinoamino)cyclobutyl]methyl]-2,3-dihydro-1H-inden-2-yl]azetidine is O=S(O)NC1(Cc2cc3c(cc2F)CC(N2CCC2)C3Cc2cccc(F)c2)CCC1.
What is the InChIKey of 1-[5-fluoro-1-[(3-fluorophenyl)methyl]-6-[[1-(sulfinoamino)cyclobutyl]methyl]-2,3-dihydro-1H-inden-2-yl]azetidine?
The InChIKey is SJBUEKOPIKQVLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F2N2O2S/c25-19-5-1-4-16(10-19)11-21-20-12-18(15-24(6-2-7-24)27-31(29)30)22(26)13-17(20)14-23(21)28-8-3-9-28/h1,4-5,10,12-13,21,23,27H,2-3,6-9,11,14-15H2,(H,29,30).
What are the key properties of 1-[5-fluoro-1-[(3-fluorophenyl)methyl]-6-[[1-(sulfinoamino)cyclobutyl]methyl]-2,3-dihydro-1H-inden-2-yl]azetidine?
1-[5-fluoro-1-[(3-fluorophenyl)methyl]-6-[[1-(sulfinoamino)cyclobutyl]methyl]-2,3-dihydro-1H-inden-2-yl]azetidine has a molecular weight of 446.56 g/mol, XLogP of 4.11, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-fluoro-1-[(3-fluorophenyl)methyl]-6-[[1-(sulfinoamino)cyclobutyl]methyl]-2,3-dihydro-1H-inden-2-yl]azetidine is sourced from PubChem (CID 90401791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).