(6S,14S,16S)-14-[4-(4-fluorophenyl)triazol-1-yl]-1'-[(4-methylsulfonylphenyl)methyl]spiro[2,8,12,18-tetrazatetracyclo[16.2.2.02,6.012,16]docosane-9,4'-piperidine]-7,11,17-trione

C38H47FN8O5S — CID 146116404

IUPAC(6S,14S,16S)-14-[4-(4-fluorophenyl)triazol-1-yl]-1'-[(4-methylsulfonylphenyl)methyl]spiro[2,8,12,18-tetrazatetracyclo[16.2.2.02,6.012,16]docosane-9,4'-piperidine]-7,11,17-trione
SMILESCS(=O)(=O)c1ccc(CN2CCC3(CC2)CC(=O)N2C[C@@H](n4cc(-c5ccc(F)cc5)nn4)C[C@H]2C(=O)N2CCC(CC2)N2CCC[C@H]2C(=O)N3)cc1
InChIInChI=1S/C38H47FN8O5S/c1-53(51,52)31-10-4-26(5-11-31)23-43-19-14-38(15-20-43)22-35(48)46-24-30(47-25-32(41-42-47)27-6-8-28(39)9-7-27)21-34(46)37(50)44-17-12-29(13-18-44)45-16-2-3-33(45)36(49)40-38/h4-11,25,29-30,33-34H,2-3,12-24H2,1H3,(H,40,49)/t30-,33-,34-/m0/s1
InChIKeyQXLSMOWHDBABJS-SKTSAMEXSA-N
MW746.91 g/mol
LogP2.64
Rot. Bonds5

About (6S,14S,16S)-14-[4-(4-fluorophenyl)triazol-1-yl]-1'-[(4-methylsulfonylphenyl)methyl]spiro[2,8,12,18-tetrazatetracyclo[16.2.2.02,6.012,16]docosane-9,4'-piperidine]-7,11,17-trione

(6S,14S,16S)-14-[4-(4-fluorophenyl)triazol-1-yl]-1'-[(4-methylsulfonylphenyl)methyl]spiro[2,8,12,18-tetrazatetracyclo[16.2.2.02,6.012,16]docosane-9,4'-piperidine]-7,11,17-trione (PubChem CID 146116404) has the molecular formula C38H47FN8O5S and a molecular weight of 746.91 g/mol. Its IUPAC name is (6S,14S,16S)-14-[4-(4-fluorophenyl)triazol-1-yl]-1'-[(4-methylsulfonylphenyl)methyl]spiro[2,8,12,18-tetrazatetracyclo[16.2.2.02,6.012,16]docosane-9,4'-piperidine]-7,11,17-trione.

Molecular Properties

Compound Name(6S,14S,16S)-14-[4-(4-fluorophenyl)triazol-1-yl]-1'-[(4-methylsulfonylphenyl)methyl]spiro[2,8,12,18-tetrazatetracyclo[16.2.2.02,6.012,16]docosane-9,4'-piperidine]-7,11,17-trione
PubChem CID146116404
Molecular FormulaC38H47FN8O5S
Molecular Weight746.91 g/mol
Exact Mass746.34
IUPAC Name(6S,14S,16S)-14-[4-(4-fluorophenyl)triazol-1-yl]-1'-[(4-methylsulfonylphenyl)methyl]spiro[2,8,12,18-tetrazatetracyclo[16.2.2.02,6.012,16]docosane-9,4'-piperidine]-7,11,17-trione
SMILESCS(=O)(=O)c1ccc(CN2CCC3(CC2)CC(=O)N2C[C@@H](n4cc(-c5ccc(F)cc5)nn4)C[C@H]2C(=O)N2CCC(CC2)N2CCC[C@H]2C(=O)N3)cc1
InChIInChI=1S/C38H47FN8O5S/c1-53(51,52)31-10-4-26(5-11-31)23-43-19-14-38(15-20-43)22-35(48)46-24-30(47-25-32(41-42-47)27-6-8-28(39)9-7-27)21-34(46)37(50)44-17-12-29(13-18-44)45-16-2-3-33(45)36(49)40-38/h4-11,25,29-30,33-34H,2-3,12-24H2,1H3,(H,40,49)/t30-,33-,34-/m0/s1
InChIKeyQXLSMOWHDBABJS-SKTSAMEXSA-N
XLogP2.64
TPSA141.05 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500746.91
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (6S,14S,16S)-14-[4-(4-fluorophenyl)triazol-1-yl]-1'-[(4-methylsulfonylphenyl)methyl]spiro[2,8,12,18-tetrazatetracyclo[16.2.2.02,6.012,16]docosane-9,4'-piperidine]-7,11,17-trione with MolForge

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Related Compounds

(2S,4S)-1-[(2S)-2-(2-methylpropanoylamino)-3-phenyl-propanoyl]-N-[(1S)-3-methyl-1-(p-tolylsulfonylcarbamoyl)butyl]-4-(4-phenyltriazol-1-yl)pyrrolidine-2-carboxamide
CID 122184337
(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
(9R,12S,20S,22S)-20-[4-(4-fluorophenyl)triazol-1-yl]-4-methyl-11-[(4-methylsulfonylphenyl)methyl]-3-thia-8,11,14,18,24,32-hexazahexacyclo[22.2.2.214,17.12,5.19,12.018,22]dotriaconta-2(32),4-diene-7,13,23-trione
CID 154813890
4-[1-(2-Oxo-1-piperidin-4-ylpyrrolidin-3-yl)triazol-4-yl]benzenesulfonyl fluoride
CID 167973260
(9S,12S,20S,22S)-20-[4-(4-fluorophenyl)triazol-1-yl]-4-methyl-11-[(4-methylsulfonylphenyl)methyl]-3-thia-8,11,14,18,24,32-hexazahexacyclo[22.2.2.214,17.12,5.19,12.018,22]dotriaconta-2(32),4-diene-7,13,23-trione
CID 177677672
(16S,18S)-18-[4-(cyclohexylmethyl)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 146116397
(6S,14S,16S)-14-[4-(3-hydroxyphenyl)triazol-1-yl]-1'-[(4-methylsulfonylphenyl)methyl]spiro[2,8,12,18-tetrazatetracyclo[16.2.2.02,6.012,16]docosane-9,4'-piperidine]-7,11,17-trione
CID 146116398
(6S,14S,16S)-14-[4-[(dimethylamino)methyl]triazol-1-yl]-1'-[(4-methylsulfonylphenyl)methyl]spiro[2,8,12,18-tetrazatetracyclo[16.2.2.02,6.012,16]docosane-9,4'-piperidine]-7,11,17-trione
CID 146116403
(6S,14S,16S)-14-[4-(cyclohexylmethyl)triazol-1-yl]-1'-[(4-methylsulfonylphenyl)methyl]spiro[2,8,12,18-tetrazatetracyclo[16.2.2.02,6.012,16]docosane-9,4'-piperidine]-7,11,17-trione
CID 146116406
18-[(1-Benzyltriazol-4-yl)methyl]-3-[(4-methylsulfonylphenyl)methyl]-10,13-dioxa-3,7,16,19-tetrazaspiro[5.15]henicosane-8,17,20-trione
CID 146116717
(18R)-18-[(1-benzyltriazol-4-yl)methyl]-3-[(4-methylsulfonylphenyl)methyl]-10,13-dioxa-3,7,16,19-tetrazaspiro[5.15]henicosane-8,17,20-trione
CID 154804747
(6S,14S,16S)-14-[4-(methoxymethyl)triazol-1-yl]-1'-[(4-methylsulfonylphenyl)methyl]spiro[2,8,12,18-tetrazatetracyclo[16.2.2.02,6.012,16]docosane-9,4'-piperidine]-7,11,17-trione
CID 154813230

Frequently Asked Questions

What is the IUPAC name of (6S,14S,16S)-14-[4-(4-fluorophenyl)triazol-1-yl]-1'-[(4-methylsulfonylphenyl)methyl]spiro[2,8,12,18-tetrazatetracyclo[16.2.2.02,6.012,16]docosane-9,4'-piperidine]-7,11,17-trione?
The IUPAC name of (6S,14S,16S)-14-[4-(4-fluorophenyl)triazol-1-yl]-1'-[(4-methylsulfonylphenyl)methyl]spiro[2,8,12,18-tetrazatetracyclo[16.2.2.02,6.012,16]docosane-9,4'-piperidine]-7,11,17-trione (CID 146116404) is (6S,14S,16S)-14-[4-(4-fluorophenyl)triazol-1-yl]-1'-[(4-methylsulfonylphenyl)methyl]spiro[2,8,12,18-tetrazatetracyclo[16.2.2.02,6.012,16]docosane-9,4'-piperidine]-7,11,17-trione.
What is the SMILES notation for (6S,14S,16S)-14-[4-(4-fluorophenyl)triazol-1-yl]-1'-[(4-methylsulfonylphenyl)methyl]spiro[2,8,12,18-tetrazatetracyclo[16.2.2.02,6.012,16]docosane-9,4'-piperidine]-7,11,17-trione?
The canonical SMILES for (6S,14S,16S)-14-[4-(4-fluorophenyl)triazol-1-yl]-1'-[(4-methylsulfonylphenyl)methyl]spiro[2,8,12,18-tetrazatetracyclo[16.2.2.02,6.012,16]docosane-9,4'-piperidine]-7,11,17-trione is CS(=O)(=O)c1ccc(CN2CCC3(CC2)CC(=O)N2C[C@@H](n4cc(-c5ccc(F)cc5)nn4)C[C@H]2C(=O)N2CCC(CC2)N2CCC[C@H]2C(=O)N3)cc1.
What is the InChIKey of (6S,14S,16S)-14-[4-(4-fluorophenyl)triazol-1-yl]-1'-[(4-methylsulfonylphenyl)methyl]spiro[2,8,12,18-tetrazatetracyclo[16.2.2.02,6.012,16]docosane-9,4'-piperidine]-7,11,17-trione?
The InChIKey is QXLSMOWHDBABJS-SKTSAMEXSA-N. The full InChI is InChI=1S/C38H47FN8O5S/c1-53(51,52)31-10-4-26(5-11-31)23-43-19-14-38(15-20-43)22-35(48)46-24-30(47-25-32(41-42-47)27-6-8-28(39)9-7-27)21-34(46)37(50)44-17-12-29(13-18-44)45-16-2-3-33(45)36(49)40-38/h4-11,25,29-30,33-34H,2-3,12-24H2,1H3,(H,40,49)/t30-,33-,34-/m0/s1.
What are the key properties of (6S,14S,16S)-14-[4-(4-fluorophenyl)triazol-1-yl]-1'-[(4-methylsulfonylphenyl)methyl]spiro[2,8,12,18-tetrazatetracyclo[16.2.2.02,6.012,16]docosane-9,4'-piperidine]-7,11,17-trione?
(6S,14S,16S)-14-[4-(4-fluorophenyl)triazol-1-yl]-1'-[(4-methylsulfonylphenyl)methyl]spiro[2,8,12,18-tetrazatetracyclo[16.2.2.02,6.012,16]docosane-9,4'-piperidine]-7,11,17-trione has a molecular weight of 746.91 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,14S,16S)-14-[4-(4-fluorophenyl)triazol-1-yl]-1'-[(4-methylsulfonylphenyl)methyl]spiro[2,8,12,18-tetrazatetracyclo[16.2.2.02,6.012,16]docosane-9,4'-piperidine]-7,11,17-trione is sourced from PubChem (CID 146116404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).