8-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-diethylpiperazin-1-yl]-3-methyl-2,4,5,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene

C30H31F2N7 — CID 171048506

IUPAC8-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-diethylpiperazin-1-yl]-3-methyl-2,4,5,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
SMILESCC[C@H]1CN(C(c2ccc(F)cc2)c2ccc(F)cc2)[C@H](CC)CN1c1nc2nnc(C)n2c2cccnc12
InChIInChI=1S/C30H31F2N7/c1-4-24-18-38(29-27-26(7-6-16-33-27)39-19(3)35-36-30(39)34-29)25(5-2)17-37(24)28(20-8-12-22(31)13-9-20)21-10-14-23(32)15-11-21/h6-16,24-25,28H,4-5,17-18H2,1-3H3/t24-,25+/m1/s1
InChIKeyFXZOQWJKWJLKMY-RPBOFIJWSA-N
MW527.62 g/mol
LogP5.73
Rot. Bonds6

About 8-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-diethylpiperazin-1-yl]-3-methyl-2,4,5,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene

8-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-diethylpiperazin-1-yl]-3-methyl-2,4,5,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene (PubChem CID 171048506) has the molecular formula C30H31F2N7 and a molecular weight of 527.62 g/mol. Its IUPAC name is 8-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-diethylpiperazin-1-yl]-3-methyl-2,4,5,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene.

Molecular Properties

Compound Name8-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-diethylpiperazin-1-yl]-3-methyl-2,4,5,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
PubChem CID171048506
Molecular FormulaC30H31F2N7
Molecular Weight527.62 g/mol
Exact Mass527.26
IUPAC Name8-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-diethylpiperazin-1-yl]-3-methyl-2,4,5,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
SMILESCC[C@H]1CN(C(c2ccc(F)cc2)c2ccc(F)cc2)[C@H](CC)CN1c1nc2nnc(C)n2c2cccnc12
InChIInChI=1S/C30H31F2N7/c1-4-24-18-38(29-27-26(7-6-16-33-27)39-19(3)35-36-30(39)34-29)25(5-2)17-37(24)28(20-8-12-22(31)13-9-20)21-10-14-23(32)15-11-21/h6-16,24-25,28H,4-5,17-18H2,1-3H3/t24-,25+/m1/s1
InChIKeyFXZOQWJKWJLKMY-RPBOFIJWSA-N
XLogP5.73
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.62
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 8-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-diethylpiperazin-1-yl]-3-methyl-2,4,5,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene with MolForge

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Related Compounds

6-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-diethylpiperazin-1-yl]-2-chloro-7H-purine
CID 170433630
[4-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-5-ethyl-2-methylpiperazin-1-yl]pteridin-2-yl]hydrazine
CID 171048498
2-[(2R,5S)-1-[bis(4-fluorophenyl)methyl]-4-(12-cyclopropyl-3-thia-1,5,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl)-5-methylpiperazin-2-yl]acetonitrile
CID 170434243
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
(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-diethylpiperazine-1-carboxylic acid
CID 170434003
4-[(5R)-4-[2-amino-1-(4-fluorophenyl)prop-2-enyl]-2,5-diethylpiperazin-1-yl]-6-chloro-1H-pyrido[3,2-d]pyrimidin-2-one
CID 156645196
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
6-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-diethylpiperazin-1-yl]-2-chloro-4-N-[[(2S)-oxolan-2-yl]methyl]pyrimidine-4,5-diamine
CID 170445690
4-[(2S,5R)-4-[[6-(difluoromethyl)-2-pyridinyl]-(4-fluorophenyl)methyl]-5-ethyl-2-methylpiperazin-1-yl]-6-isocyano-1-methylpyrido[3,2-d]pyrimidin-2-one
CID 156627966
ethane;4-[5-ethyl-2-methyl-4-[(4-methylphenyl)-pyridin-2-ylmethyl]piperazin-1-yl]-1-methyl-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile
CID 164918065
8-[(2S,5R)-5-ethyl-4-[(4-fluorophenyl)-(2-methylpyrimidin-4-yl)methyl]-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 146466605
8-[(2S,5R)-2,5-diethyl-4-[(4-fluorophenyl)-(1,2-oxazol-3-yl)methyl]piperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 146466152

Frequently Asked Questions

What is the IUPAC name of 8-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-diethylpiperazin-1-yl]-3-methyl-2,4,5,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The IUPAC name of 8-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-diethylpiperazin-1-yl]-3-methyl-2,4,5,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene (CID 171048506) is 8-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-diethylpiperazin-1-yl]-3-methyl-2,4,5,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene.
What is the SMILES notation for 8-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-diethylpiperazin-1-yl]-3-methyl-2,4,5,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The canonical SMILES for 8-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-diethylpiperazin-1-yl]-3-methyl-2,4,5,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene is CC[C@H]1CN(C(c2ccc(F)cc2)c2ccc(F)cc2)[C@H](CC)CN1c1nc2nnc(C)n2c2cccnc12.
What is the InChIKey of 8-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-diethylpiperazin-1-yl]-3-methyl-2,4,5,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The InChIKey is FXZOQWJKWJLKMY-RPBOFIJWSA-N. The full InChI is InChI=1S/C30H31F2N7/c1-4-24-18-38(29-27-26(7-6-16-33-27)39-19(3)35-36-30(39)34-29)25(5-2)17-37(24)28(20-8-12-22(31)13-9-20)21-10-14-23(32)15-11-21/h6-16,24-25,28H,4-5,17-18H2,1-3H3/t24-,25+/m1/s1.
What are the key properties of 8-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-diethylpiperazin-1-yl]-3-methyl-2,4,5,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
8-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-diethylpiperazin-1-yl]-3-methyl-2,4,5,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene has a molecular weight of 527.62 g/mol, XLogP of 5.73, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-diethylpiperazin-1-yl]-3-methyl-2,4,5,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene is sourced from PubChem (CID 171048506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).