4-[[4-(3-fluorophenyl)piperazin-1-yl]methyl]-1-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]piperidin-4-ol

C34H40FN7OS — CID 177319186

IUPAC4-[[4-(3-fluorophenyl)piperazin-1-yl]methyl]-1-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]piperidin-4-ol
SMILESCc1sc2c(c1C)C(c1ccc(N3CCC(O)(CN4CCN(c5cccc(F)c5)CC4)CC3)cc1)=N[C@@H](C)c1nnc(C)n1-2
InChIInChI=1S/C34H40FN7OS/c1-22-24(3)44-33-30(22)31(36-23(2)32-38-37-25(4)42(32)33)26-8-10-28(11-9-26)40-14-12-34(43,13-15-40)21-39-16-18-41(19-17-39)29-7-5-6-27(35)20-29/h5-11,20,23,43H,12-19,21H2,1-4H3/t23-/m0/s1
InChIKeyYYARHMJYTIXRNV-QHCPKHFHSA-N
MW613.81 g/mol
LogP5.46
Rot. Bonds5

About 4-[[4-(3-fluorophenyl)piperazin-1-yl]methyl]-1-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]piperidin-4-ol

4-[[4-(3-fluorophenyl)piperazin-1-yl]methyl]-1-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]piperidin-4-ol (PubChem CID 177319186) has the molecular formula C34H40FN7OS and a molecular weight of 613.81 g/mol. Its IUPAC name is 4-[[4-(3-fluorophenyl)piperazin-1-yl]methyl]-1-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]piperidin-4-ol.

Molecular Properties

Compound Name4-[[4-(3-fluorophenyl)piperazin-1-yl]methyl]-1-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]piperidin-4-ol
PubChem CID177319186
Molecular FormulaC34H40FN7OS
Molecular Weight613.81 g/mol
Exact Mass613.30
IUPAC Name4-[[4-(3-fluorophenyl)piperazin-1-yl]methyl]-1-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]piperidin-4-ol
SMILESCc1sc2c(c1C)C(c1ccc(N3CCC(O)(CN4CCN(c5cccc(F)c5)CC4)CC3)cc1)=N[C@@H](C)c1nnc(C)n1-2
InChIInChI=1S/C34H40FN7OS/c1-22-24(3)44-33-30(22)31(36-23(2)32-38-37-25(4)42(32)33)26-8-10-28(11-9-26)40-14-12-34(43,13-15-40)21-39-16-18-41(19-17-39)29-7-5-6-27(35)20-29/h5-11,20,23,43H,12-19,21H2,1-4H3/t23-/m0/s1
InChIKeyYYARHMJYTIXRNV-QHCPKHFHSA-N
XLogP5.46
TPSA73.02 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.81
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-[[4-(3-fluorophenyl)piperazin-1-yl]methyl]-1-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]piperidin-4-ol with MolForge

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Related Compounds

1-phenyl-4-[[4-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]piperidin-1-yl]methyl]piperidin-4-ol
CID 177319258
benzene;4-[[4-(5-fluoro-2-methylphenyl)piperazin-1-yl]methyl]-1-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]piperidin-4-ol;5,6,7,8-tetrahydronaphthalen-2-ol
CID 177319382
4-[[4-[4-[(1S,2S)-2-(2,3-difluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-3-fluorophenyl]piperazin-1-yl]methyl]-1-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]piperidin-4-ol
CID 177266632
4-[[4-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperazin-1-yl]methyl]-1-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]piperidin-4-ol
CID 177266386
4-[[4-[4-[(1S,2S)-2-(2,4-difluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-3-methoxyphenyl]piperazin-1-yl]methyl]-1-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]piperidin-4-ol
CID 177266165
7-[[4-[3,5-difluoro-4-[(1R)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-1-yl]methyl]-2-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]-2-azaspiro[3.5]nonan-7-ol;fluorobenzene
CID 177319534
4-[[4-[4-[(1S,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-3-methoxyphenyl]piperazin-1-yl]methyl]-1-[3-fluoro-4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]piperidin-4-ol
CID 177266584
6-(2,4-dichlorophenyl)-5-[4-[4-[[4-hydroxy-1-[4-[(9R)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
CID 177266611
6-[3-fluoro-4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]-1-oxa-6-azaspiro[2.5]octane
CID 177266703
(4-phenylpiperazin-1-yl)-[1-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]piperidin-4-yl]methanone
CID 177319407
1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-4-[[1-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]piperidin-4-yl]methyl]piperidin-4-ol
CID 177266227
6-[2-fluoro-4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]-1-oxa-6-azaspiro[2.5]octane
CID 177266474

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3-fluorophenyl)piperazin-1-yl]methyl]-1-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]piperidin-4-ol?
The IUPAC name of 4-[[4-(3-fluorophenyl)piperazin-1-yl]methyl]-1-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]piperidin-4-ol (CID 177319186) is 4-[[4-(3-fluorophenyl)piperazin-1-yl]methyl]-1-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]piperidin-4-ol.
What is the SMILES notation for 4-[[4-(3-fluorophenyl)piperazin-1-yl]methyl]-1-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]piperidin-4-ol?
The canonical SMILES for 4-[[4-(3-fluorophenyl)piperazin-1-yl]methyl]-1-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]piperidin-4-ol is Cc1sc2c(c1C)C(c1ccc(N3CCC(O)(CN4CCN(c5cccc(F)c5)CC4)CC3)cc1)=N[C@@H](C)c1nnc(C)n1-2.
What is the InChIKey of 4-[[4-(3-fluorophenyl)piperazin-1-yl]methyl]-1-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]piperidin-4-ol?
The InChIKey is YYARHMJYTIXRNV-QHCPKHFHSA-N. The full InChI is InChI=1S/C34H40FN7OS/c1-22-24(3)44-33-30(22)31(36-23(2)32-38-37-25(4)42(32)33)26-8-10-28(11-9-26)40-14-12-34(43,13-15-40)21-39-16-18-41(19-17-39)29-7-5-6-27(35)20-29/h5-11,20,23,43H,12-19,21H2,1-4H3/t23-/m0/s1.
What are the key properties of 4-[[4-(3-fluorophenyl)piperazin-1-yl]methyl]-1-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]piperidin-4-ol?
4-[[4-(3-fluorophenyl)piperazin-1-yl]methyl]-1-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]piperidin-4-ol has a molecular weight of 613.81 g/mol, XLogP of 5.46, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3-fluorophenyl)piperazin-1-yl]methyl]-1-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]piperidin-4-ol is sourced from PubChem (CID 177319186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).