7-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-5-ethyl-2-methylpiperazin-1-yl]-3-[[(2R)-oxolan-2-yl]methyl]-1,3,4,5,8,10,11-heptazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene

C30H33F2N9O — CID 170433780

IUPAC7-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-5-ethyl-2-methylpiperazin-1-yl]-3-[[(2R)-oxolan-2-yl]methyl]-1,3,4,5,8,10,11-heptazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene
SMILESCC[C@@H]1CN(c2nc3nncn3c3c2nnn3C[C@H]2CCCO2)[C@@H](C)CN1C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C30H33F2N9O/c1-3-24-16-38(19(2)15-39(24)27(20-6-10-22(31)11-7-20)21-8-12-23(32)13-9-21)28-26-29(40-18-33-36-30(40)34-28)41(37-35-26)17-25-5-4-14-42-25/h6-13,18-19,24-25,27H,3-5,14-17H2,1-2H3/t19-,24+,25+/m0/s1
InChIKeyNNELFASKMCCUSU-QTLGCAHFSA-N
MW573.65 g/mol
LogP4.40
Rot. Bonds7

About 7-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-5-ethyl-2-methylpiperazin-1-yl]-3-[[(2R)-oxolan-2-yl]methyl]-1,3,4,5,8,10,11-heptazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene

7-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-5-ethyl-2-methylpiperazin-1-yl]-3-[[(2R)-oxolan-2-yl]methyl]-1,3,4,5,8,10,11-heptazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene (PubChem CID 170433780) has the molecular formula C30H33F2N9O and a molecular weight of 573.65 g/mol. Its IUPAC name is 7-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-5-ethyl-2-methylpiperazin-1-yl]-3-[[(2R)-oxolan-2-yl]methyl]-1,3,4,5,8,10,11-heptazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene.

Molecular Properties

Compound Name7-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-5-ethyl-2-methylpiperazin-1-yl]-3-[[(2R)-oxolan-2-yl]methyl]-1,3,4,5,8,10,11-heptazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene
PubChem CID170433780
Molecular FormulaC30H33F2N9O
Molecular Weight573.65 g/mol
Exact Mass573.28
IUPAC Name7-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-5-ethyl-2-methylpiperazin-1-yl]-3-[[(2R)-oxolan-2-yl]methyl]-1,3,4,5,8,10,11-heptazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene
SMILESCC[C@@H]1CN(c2nc3nncn3c3c2nnn3C[C@H]2CCCO2)[C@@H](C)CN1C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C30H33F2N9O/c1-3-24-16-38(19(2)15-39(24)27(20-6-10-22(31)11-7-20)21-8-12-23(32)13-9-21)28-26-29(40-18-33-36-30(40)34-28)41(37-35-26)17-25-5-4-14-42-25/h6-13,18-19,24-25,27H,3-5,14-17H2,1-2H3/t19-,24+,25+/m0/s1
InChIKeyNNELFASKMCCUSU-QTLGCAHFSA-N
XLogP4.40
TPSA89.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.65
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 7-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-5-ethyl-2-methylpiperazin-1-yl]-3-[[(2R)-oxolan-2-yl]methyl]-1,3,4,5,8,10,11-heptazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene with MolForge

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Related Compounds

7-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-5-chloro-3-[[(2R)-oxolan-2-yl]methyl]triazolo[4,5-d]pyrimidine
CID 170435072
2-[4-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-5-ethyl-2-methylpiperazin-1-yl]-2-deuterio-[1,2,4]triazolo[3,4-b]purin-1-yl]-N,N-dimethylethanamine
CID 170533779
4-[(2S,5R)-5-ethyl-2-methyl-4-[(1R)-2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl]piperazin-1-yl]-2-methyl-1-(oxolan-2-ylmethyl)-[1,2,4]triazolo[3,4-b]purine
CID 170433160
4-[(2S,5R)-4-[1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methylpropyl]-2,5-dimethylpiperazin-1-yl]-2-methyl-1-[[(2S)-oxolan-2-yl]methyl]-[1,2,4]triazolo[3,4-b]purine
CID 170433298
4-[(2S,5R)-4-[(1R)-1-(4-bromophenyl)-2-methylpropyl]-2,5-dimethylpiperazin-1-yl]-2-methyl-1-(oxolan-2-ylmethyl)-[1,2,4]triazolo[3,4-b]purine
CID 170434951
4-[(2S,5R)-4-[(1S)-1-(4-chlorophenyl)-2-methylpropyl]-2,5-dimethylpiperazin-1-yl]-2-methyl-1-[[(2S)-oxolan-2-yl]methyl]-[1,2,4]triazolo[3,4-b]purine
CID 170433910
4-[(2S,5R)-4-[(1S)-1-(3-chloro-4-fluorophenyl)-2-methylpropyl]-2,5-dimethylpiperazin-1-yl]-2-methyl-1-[[(2S)-oxolan-2-yl]methyl]-[1,2,4]triazolo[3,4-b]purine
CID 170433853
4-[(2S,5R)-4-[(1R)-1-(4-methoxyphenyl)-2-methylpropyl]-2,5-dimethylpiperazin-1-yl]-2-methyl-1-(oxolan-2-ylmethyl)-[1,2,4]triazolo[3,4-b]purine
CID 170433533
4-[(2S,5R)-4-[(R)-(3,3-difluorocyclobutyl)-(3,4-difluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-methyl-1-[[(2S)-oxolan-2-yl]methyl]-[1,2,4]triazolo[3,4-b]purine
CID 170433315
4-[(2S,5R)-4-[(4-chlorophenyl)-(3,3-difluorocyclobutyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-methyl-1-(oxolan-2-ylmethyl)-[1,2,4]triazolo[3,4-b]purine
CID 170433532
7-[(2S,5R)-4-[bis(4-chlorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-4-methanimidoyl-3-[[(2R)-oxolan-2-yl]methyl]triazolo[4,5-d]pyrimidin-5-imine
CID 170445749
4-[(2S,5R)-4-[(4-bromo-3-fluorophenyl)-(3,3-difluorocyclobutyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-methyl-1-[[(2S)-oxolan-2-yl]methyl]-[1,2,4]triazolo[3,4-b]purine
CID 170433224

Frequently Asked Questions

What is the IUPAC name of 7-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-5-ethyl-2-methylpiperazin-1-yl]-3-[[(2R)-oxolan-2-yl]methyl]-1,3,4,5,8,10,11-heptazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene?
The IUPAC name of 7-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-5-ethyl-2-methylpiperazin-1-yl]-3-[[(2R)-oxolan-2-yl]methyl]-1,3,4,5,8,10,11-heptazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene (CID 170433780) is 7-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-5-ethyl-2-methylpiperazin-1-yl]-3-[[(2R)-oxolan-2-yl]methyl]-1,3,4,5,8,10,11-heptazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene.
What is the SMILES notation for 7-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-5-ethyl-2-methylpiperazin-1-yl]-3-[[(2R)-oxolan-2-yl]methyl]-1,3,4,5,8,10,11-heptazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene?
The canonical SMILES for 7-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-5-ethyl-2-methylpiperazin-1-yl]-3-[[(2R)-oxolan-2-yl]methyl]-1,3,4,5,8,10,11-heptazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene is CC[C@@H]1CN(c2nc3nncn3c3c2nnn3C[C@H]2CCCO2)[C@@H](C)CN1C(c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of 7-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-5-ethyl-2-methylpiperazin-1-yl]-3-[[(2R)-oxolan-2-yl]methyl]-1,3,4,5,8,10,11-heptazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene?
The InChIKey is NNELFASKMCCUSU-QTLGCAHFSA-N. The full InChI is InChI=1S/C30H33F2N9O/c1-3-24-16-38(19(2)15-39(24)27(20-6-10-22(31)11-7-20)21-8-12-23(32)13-9-21)28-26-29(40-18-33-36-30(40)34-28)41(37-35-26)17-25-5-4-14-42-25/h6-13,18-19,24-25,27H,3-5,14-17H2,1-2H3/t19-,24+,25+/m0/s1.
What are the key properties of 7-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-5-ethyl-2-methylpiperazin-1-yl]-3-[[(2R)-oxolan-2-yl]methyl]-1,3,4,5,8,10,11-heptazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene?
7-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-5-ethyl-2-methylpiperazin-1-yl]-3-[[(2R)-oxolan-2-yl]methyl]-1,3,4,5,8,10,11-heptazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene has a molecular weight of 573.65 g/mol, XLogP of 4.40, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-5-ethyl-2-methylpiperazin-1-yl]-3-[[(2R)-oxolan-2-yl]methyl]-1,3,4,5,8,10,11-heptazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene is sourced from PubChem (CID 170433780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).