(16S,18S)-18-[4-(4-fluorophenyl)triazol-1-yl]-1'-[(4-methylsulfonylphenyl)methyl]spiro[8,11-dioxa-1,5,14-triazabicyclo[14.3.0]nonadecane-4,4'-piperidine]-2,6,15-trione

C34H42FN7O7S — CID 146116394

IUPAC(16S,18S)-18-[4-(4-fluorophenyl)triazol-1-yl]-1'-[(4-methylsulfonylphenyl)methyl]spiro[8,11-dioxa-1,5,14-triazabicyclo[14.3.0]nonadecane-4,4'-piperidine]-2,6,15-trione
SMILESCS(=O)(=O)c1ccc(CN2CCC3(CC2)CC(=O)N2C[C@@H](n4cc(-c5ccc(F)cc5)nn4)C[C@H]2C(=O)NCCOCCOCC(=O)N3)cc1
InChIInChI=1S/C34H42FN7O7S/c1-50(46,47)28-8-2-24(3-9-28)20-40-13-10-34(11-14-40)19-32(44)41-21-27(42-22-29(38-39-42)25-4-6-26(35)7-5-25)18-30(41)33(45)36-12-15-48-16-17-49-23-31(43)37-34/h2-9,22,27,30H,10-21,23H2,1H3,(H,36,45)(H,37,43)/t27-,30-/m0/s1
InChIKeyZXYAPYRTVNKBHV-FIBWVYCGSA-N
MW711.82 g/mol
LogP1.33
Rot. Bonds5

About (16S,18S)-18-[4-(4-fluorophenyl)triazol-1-yl]-1'-[(4-methylsulfonylphenyl)methyl]spiro[8,11-dioxa-1,5,14-triazabicyclo[14.3.0]nonadecane-4,4'-piperidine]-2,6,15-trione

(16S,18S)-18-[4-(4-fluorophenyl)triazol-1-yl]-1'-[(4-methylsulfonylphenyl)methyl]spiro[8,11-dioxa-1,5,14-triazabicyclo[14.3.0]nonadecane-4,4'-piperidine]-2,6,15-trione (PubChem CID 146116394) has the molecular formula C34H42FN7O7S and a molecular weight of 711.82 g/mol. Its IUPAC name is (16S,18S)-18-[4-(4-fluorophenyl)triazol-1-yl]-1'-[(4-methylsulfonylphenyl)methyl]spiro[8,11-dioxa-1,5,14-triazabicyclo[14.3.0]nonadecane-4,4'-piperidine]-2,6,15-trione.

Molecular Properties

Compound Name(16S,18S)-18-[4-(4-fluorophenyl)triazol-1-yl]-1'-[(4-methylsulfonylphenyl)methyl]spiro[8,11-dioxa-1,5,14-triazabicyclo[14.3.0]nonadecane-4,4'-piperidine]-2,6,15-trione
PubChem CID146116394
Molecular FormulaC34H42FN7O7S
Molecular Weight711.82 g/mol
Exact Mass711.29
IUPAC Name(16S,18S)-18-[4-(4-fluorophenyl)triazol-1-yl]-1'-[(4-methylsulfonylphenyl)methyl]spiro[8,11-dioxa-1,5,14-triazabicyclo[14.3.0]nonadecane-4,4'-piperidine]-2,6,15-trione
SMILESCS(=O)(=O)c1ccc(CN2CCC3(CC2)CC(=O)N2C[C@@H](n4cc(-c5ccc(F)cc5)nn4)C[C@H]2C(=O)NCCOCCOCC(=O)N3)cc1
InChIInChI=1S/C34H42FN7O7S/c1-50(46,47)28-8-2-24(3-9-28)20-40-13-10-34(11-14-40)19-32(44)41-21-27(42-22-29(38-39-42)25-4-6-26(35)7-5-25)18-30(41)33(45)36-12-15-48-16-17-49-23-31(43)37-34/h2-9,22,27,30H,10-21,23H2,1H3,(H,36,45)(H,37,43)/t27-,30-/m0/s1
InChIKeyZXYAPYRTVNKBHV-FIBWVYCGSA-N
XLogP1.33
TPSA165.06 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.82
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze (16S,18S)-18-[4-(4-fluorophenyl)triazol-1-yl]-1'-[(4-methylsulfonylphenyl)methyl]spiro[8,11-dioxa-1,5,14-triazabicyclo[14.3.0]nonadecane-4,4'-piperidine]-2,6,15-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (16S,18S)-18-[4-(4-fluorophenyl)triazol-1-yl]-1'-[(4-methylsulfonylphenyl)methyl]spiro[8,11-dioxa-1,5,14-triazabicyclo[14.3.0]nonadecane-4,4'-piperidine]-2,6,15-trione?
The IUPAC name of (16S,18S)-18-[4-(4-fluorophenyl)triazol-1-yl]-1'-[(4-methylsulfonylphenyl)methyl]spiro[8,11-dioxa-1,5,14-triazabicyclo[14.3.0]nonadecane-4,4'-piperidine]-2,6,15-trione (CID 146116394) is (16S,18S)-18-[4-(4-fluorophenyl)triazol-1-yl]-1'-[(4-methylsulfonylphenyl)methyl]spiro[8,11-dioxa-1,5,14-triazabicyclo[14.3.0]nonadecane-4,4'-piperidine]-2,6,15-trione.
What is the SMILES notation for (16S,18S)-18-[4-(4-fluorophenyl)triazol-1-yl]-1'-[(4-methylsulfonylphenyl)methyl]spiro[8,11-dioxa-1,5,14-triazabicyclo[14.3.0]nonadecane-4,4'-piperidine]-2,6,15-trione?
The canonical SMILES for (16S,18S)-18-[4-(4-fluorophenyl)triazol-1-yl]-1'-[(4-methylsulfonylphenyl)methyl]spiro[8,11-dioxa-1,5,14-triazabicyclo[14.3.0]nonadecane-4,4'-piperidine]-2,6,15-trione is CS(=O)(=O)c1ccc(CN2CCC3(CC2)CC(=O)N2C[C@@H](n4cc(-c5ccc(F)cc5)nn4)C[C@H]2C(=O)NCCOCCOCC(=O)N3)cc1.
What is the InChIKey of (16S,18S)-18-[4-(4-fluorophenyl)triazol-1-yl]-1'-[(4-methylsulfonylphenyl)methyl]spiro[8,11-dioxa-1,5,14-triazabicyclo[14.3.0]nonadecane-4,4'-piperidine]-2,6,15-trione?
The InChIKey is ZXYAPYRTVNKBHV-FIBWVYCGSA-N. The full InChI is InChI=1S/C34H42FN7O7S/c1-50(46,47)28-8-2-24(3-9-28)20-40-13-10-34(11-14-40)19-32(44)41-21-27(42-22-29(38-39-42)25-4-6-26(35)7-5-25)18-30(41)33(45)36-12-15-48-16-17-49-23-31(43)37-34/h2-9,22,27,30H,10-21,23H2,1H3,(H,36,45)(H,37,43)/t27-,30-/m0/s1.
What are the key properties of (16S,18S)-18-[4-(4-fluorophenyl)triazol-1-yl]-1'-[(4-methylsulfonylphenyl)methyl]spiro[8,11-dioxa-1,5,14-triazabicyclo[14.3.0]nonadecane-4,4'-piperidine]-2,6,15-trione?
(16S,18S)-18-[4-(4-fluorophenyl)triazol-1-yl]-1'-[(4-methylsulfonylphenyl)methyl]spiro[8,11-dioxa-1,5,14-triazabicyclo[14.3.0]nonadecane-4,4'-piperidine]-2,6,15-trione has a molecular weight of 711.82 g/mol, XLogP of 1.33, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (16S,18S)-18-[4-(4-fluorophenyl)triazol-1-yl]-1'-[(4-methylsulfonylphenyl)methyl]spiro[8,11-dioxa-1,5,14-triazabicyclo[14.3.0]nonadecane-4,4'-piperidine]-2,6,15-trione is sourced from PubChem (CID 146116394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).