6-[4-[[4-[4-(3-fluoro-2-hydroxyphenyl)-10-(trifluoromethyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-3,3-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-2-[(3S)-piperidin-3-yl]-3H-isoindol-1-one

C42H52F4N10O3 — CID 175988196

IUPAC6-[4-[[4-[4-(3-fluoro-2-hydroxyphenyl)-10-(trifluoromethyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-3,3-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-2-[(3S)-piperidin-3-yl]-3H-isoindol-1-one
SMILESCC1(C)CN(CC2CCN(c3ccc4c(c3)C(=O)N([C@H]3CCCNC3)C4)CC2)CCN1C(=O)N1CCN2c3cc(-c4cccc(F)c4O)nnc3NCC2(C(F)(F)F)C1
InChIInChI=1S/C42H52F4N10O3/c1-40(2)25-51(22-27-10-13-52(14-11-27)29-9-8-28-23-54(38(58)32(28)19-29)30-5-4-12-47-21-30)15-17-56(40)39(59)53-16-18-55-35-20-34(31-6-3-7-33(43)36(31)57)49-50-37(35)48-24-41(55,26-53)42(44,45)46/h3,6-9,19-20,27,30,47,57H,4-5,10-18,21-26H2,1-2H3,(H,48,50)/t30-,41?/m0/s1
InChIKeyHIDNKCSSDZWENX-NABFJGANSA-N
MW820.94 g/mol
LogP4.98
Rot. Bonds5

About 6-[4-[[4-[4-(3-fluoro-2-hydroxyphenyl)-10-(trifluoromethyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-3,3-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-2-[(3S)-piperidin-3-yl]-3H-isoindol-1-one

6-[4-[[4-[4-(3-fluoro-2-hydroxyphenyl)-10-(trifluoromethyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-3,3-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-2-[(3S)-piperidin-3-yl]-3H-isoindol-1-one (PubChem CID 175988196) has the molecular formula C42H52F4N10O3 and a molecular weight of 820.94 g/mol. Its IUPAC name is 6-[4-[[4-[4-(3-fluoro-2-hydroxyphenyl)-10-(trifluoromethyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-3,3-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-2-[(3S)-piperidin-3-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name6-[4-[[4-[4-(3-fluoro-2-hydroxyphenyl)-10-(trifluoromethyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-3,3-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-2-[(3S)-piperidin-3-yl]-3H-isoindol-1-one
PubChem CID175988196
Molecular FormulaC42H52F4N10O3
Molecular Weight820.94 g/mol
Exact Mass820.42
IUPAC Name6-[4-[[4-[4-(3-fluoro-2-hydroxyphenyl)-10-(trifluoromethyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-3,3-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-2-[(3S)-piperidin-3-yl]-3H-isoindol-1-one
SMILESCC1(C)CN(CC2CCN(c3ccc4c(c3)C(=O)N([C@H]3CCCNC3)C4)CC2)CCN1C(=O)N1CCN2c3cc(-c4cccc(F)c4O)nnc3NCC2(C(F)(F)F)C1
InChIInChI=1S/C42H52F4N10O3/c1-40(2)25-51(22-27-10-13-52(14-11-27)29-9-8-28-23-54(38(58)32(28)19-29)30-5-4-12-47-21-30)15-17-56(40)39(59)53-16-18-55-35-20-34(31-6-3-7-33(43)36(31)57)49-50-37(35)48-24-41(55,26-53)42(44,45)46/h3,6-9,19-20,27,30,47,57H,4-5,10-18,21-26H2,1-2H3,(H,48,50)/t30-,41?/m0/s1
InChIKeyHIDNKCSSDZWENX-NABFJGANSA-N
XLogP4.98
TPSA123.65 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms59
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500820.94
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Analyze 6-[4-[[4-[4-(3-fluoro-2-hydroxyphenyl)-10-(trifluoromethyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-3,3-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-2-[(3S)-piperidin-3-yl]-3H-isoindol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[[4-[4-(3-fluoro-2-hydroxyphenyl)-10-(trifluoromethyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-3,3-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-2-[(3S)-piperidin-3-yl]-3H-isoindol-1-one?
The IUPAC name of 6-[4-[[4-[4-(3-fluoro-2-hydroxyphenyl)-10-(trifluoromethyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-3,3-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-2-[(3S)-piperidin-3-yl]-3H-isoindol-1-one (CID 175988196) is 6-[4-[[4-[4-(3-fluoro-2-hydroxyphenyl)-10-(trifluoromethyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-3,3-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-2-[(3S)-piperidin-3-yl]-3H-isoindol-1-one.
What is the SMILES notation for 6-[4-[[4-[4-(3-fluoro-2-hydroxyphenyl)-10-(trifluoromethyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-3,3-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-2-[(3S)-piperidin-3-yl]-3H-isoindol-1-one?
The canonical SMILES for 6-[4-[[4-[4-(3-fluoro-2-hydroxyphenyl)-10-(trifluoromethyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-3,3-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-2-[(3S)-piperidin-3-yl]-3H-isoindol-1-one is CC1(C)CN(CC2CCN(c3ccc4c(c3)C(=O)N([C@H]3CCCNC3)C4)CC2)CCN1C(=O)N1CCN2c3cc(-c4cccc(F)c4O)nnc3NCC2(C(F)(F)F)C1.
What is the InChIKey of 6-[4-[[4-[4-(3-fluoro-2-hydroxyphenyl)-10-(trifluoromethyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-3,3-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-2-[(3S)-piperidin-3-yl]-3H-isoindol-1-one?
The InChIKey is HIDNKCSSDZWENX-NABFJGANSA-N. The full InChI is InChI=1S/C42H52F4N10O3/c1-40(2)25-51(22-27-10-13-52(14-11-27)29-9-8-28-23-54(38(58)32(28)19-29)30-5-4-12-47-21-30)15-17-56(40)39(59)53-16-18-55-35-20-34(31-6-3-7-33(43)36(31)57)49-50-37(35)48-24-41(55,26-53)42(44,45)46/h3,6-9,19-20,27,30,47,57H,4-5,10-18,21-26H2,1-2H3,(H,48,50)/t30-,41?/m0/s1.
What are the key properties of 6-[4-[[4-[4-(3-fluoro-2-hydroxyphenyl)-10-(trifluoromethyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-3,3-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-2-[(3S)-piperidin-3-yl]-3H-isoindol-1-one?
6-[4-[[4-[4-(3-fluoro-2-hydroxyphenyl)-10-(trifluoromethyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-3,3-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-2-[(3S)-piperidin-3-yl]-3H-isoindol-1-one has a molecular weight of 820.94 g/mol, XLogP of 4.98, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[[4-[4-(3-fluoro-2-hydroxyphenyl)-10-(trifluoromethyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-3,3-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-2-[(3S)-piperidin-3-yl]-3H-isoindol-1-one is sourced from PubChem (CID 175988196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).