1-(1-fluorocyclohexyl)-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol;tris([4-fluoro-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]-piperidin-1-ylmethanone);4-fluoro-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-N,N-dimethylcyclohexane-1-carboxamide;2-[4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]acetamide

C130H156F10N18O6 — CID 161109095

IUPAC1-(1-fluorocyclohexyl)-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol;tris([4-fluoro-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]-piperidin-1-ylmethanone);4-fluoro-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-N,N-dimethylcyclohexane-1-carboxamide;2-[4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]acetamide
SMILESCN(C)C(=O)C1CCC(F)(CCC2c3c(F)cccc3-c3cncn32)CC1.NC(=O)CC1CCC(F)(CCC2c3ccccc3-c3cncn32)CC1.O=C(C1CCC(F)(CCC2c3c(F)cccc3-c3cncn32)CC1)N1CCCCC1.O=C(C1CCC(F)(CCC2c3c(F)cccc3-c3cncn32)CC1)N1CCCCC1.O=C(C1CCC(F)(CCC2c3c(F)cccc3-c3cncn32)CC1)N1CCCCC1.OC(CC1c2ncccc2-c2cncn21)C1(F)CCCCC1
InChIInChI=1S/3C24H29F2N3O.C21H25F2N3O.C20H24FN3O.C17H20FN3O/c3*25-19-6-4-5-18-21-15-27-16-29(21)20(22(18)19)9-12-24(26)10-7-17(8-11-24)23(30)28-13-2-1-3-14-28;1-25(2)20(27)14-6-9-21(23,10-7-14)11-8-17-19-15(4-3-5-16(19)22)18-12-24-13-26(17)18;21-20(8-5-14(6-9-20)11-19(22)25)10-7-17-15-3-1-2-4-16(15)18-12-23-13-24(17)18;18-17(6-2-1-3-7-17)15(22)9-13-16-12(5-4-8-20-16)14-10-19-11-21(13)14/h3*4-6,15-17,20H,1-3,7-14H2;3-5,12-14,17H,6-11H2,1-2H3;1-4,12-14,17H,5-11H2,(H2,22,25);4-5,8,10-11,13,15,22H,1-3,6-7,9H2
InChIKeyUJLNEQNKSHWTJQ-UHFFFAOYSA-N
MW2256.78 g/mol
LogP27.49
Rot. Bonds24

About 1-(1-fluorocyclohexyl)-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol;tris([4-fluoro-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]-piperidin-1-ylmethanone);4-fluoro-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-N,N-dimethylcyclohexane-1-carboxamide;2-[4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]acetamide

1-(1-fluorocyclohexyl)-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol;tris([4-fluoro-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]-piperidin-1-ylmethanone);4-fluoro-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-N,N-dimethylcyclohexane-1-carboxamide;2-[4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]acetamide (PubChem CID 161109095) has the molecular formula C130H156F10N18O6 and a molecular weight of 2256.78 g/mol. Its IUPAC name is 1-(1-fluorocyclohexyl)-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol;tris([4-fluoro-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]-piperidin-1-ylmethanone);4-fluoro-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-N,N-dimethylcyclohexane-1-carboxamide;2-[4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]acetamide.

Molecular Properties

Compound Name1-(1-fluorocyclohexyl)-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol;tris([4-fluoro-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]-piperidin-1-ylmethanone);4-fluoro-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-N,N-dimethylcyclohexane-1-carboxamide;2-[4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]acetamide
PubChem CID161109095
Molecular FormulaC130H156F10N18O6
Molecular Weight2256.78 g/mol
Exact Mass2255.23
IUPAC Name1-(1-fluorocyclohexyl)-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol;tris([4-fluoro-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]-piperidin-1-ylmethanone);4-fluoro-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-N,N-dimethylcyclohexane-1-carboxamide;2-[4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]acetamide
SMILESCN(C)C(=O)C1CCC(F)(CCC2c3c(F)cccc3-c3cncn32)CC1.NC(=O)CC1CCC(F)(CCC2c3ccccc3-c3cncn32)CC1.O=C(C1CCC(F)(CCC2c3c(F)cccc3-c3cncn32)CC1)N1CCCCC1.O=C(C1CCC(F)(CCC2c3c(F)cccc3-c3cncn32)CC1)N1CCCCC1.O=C(C1CCC(F)(CCC2c3c(F)cccc3-c3cncn32)CC1)N1CCCCC1.OC(CC1c2ncccc2-c2cncn21)C1(F)CCCCC1
InChIInChI=1S/3C24H29F2N3O.C21H25F2N3O.C20H24FN3O.C17H20FN3O/c3*25-19-6-4-5-18-21-15-27-16-29(21)20(22(18)19)9-12-24(26)10-7-17(8-11-24)23(30)28-13-2-1-3-14-28;1-25(2)20(27)14-6-9-21(23,10-7-14)11-8-17-19-15(4-3-5-16(19)22)18-12-24-13-26(17)18;21-20(8-5-14(6-9-20)11-19(22)25)10-7-17-15-3-1-2-4-16(15)18-12-23-13-24(17)18;18-17(6-2-1-3-7-17)15(22)9-13-16-12(5-4-8-20-16)14-10-19-11-21(13)14/h3*4-6,15-17,20H,1-3,7-14H2;3-5,12-14,17H,6-11H2,1-2H3;1-4,12-14,17H,5-11H2,(H2,22,25);4-5,8,10-11,13,15,22H,1-3,6-7,9H2
InChIKeyUJLNEQNKSHWTJQ-UHFFFAOYSA-N
XLogP27.49
TPSA264.37 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds24
Heavy Atoms164
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002256.78
LogP ≤ 527.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

Analyze 1-(1-fluorocyclohexyl)-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol;tris([4-fluoro-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]-piperidin-1-ylmethanone);4-fluoro-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-N,N-dimethylcyclohexane-1-carboxamide;2-[4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(1-fluorocyclohexyl)-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol;tris([4-fluoro-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]-piperidin-1-ylmethanone);4-fluoro-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-N,N-dimethylcyclohexane-1-carboxamide;2-[4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]acetamide?
The IUPAC name of 1-(1-fluorocyclohexyl)-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol;tris([4-fluoro-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]-piperidin-1-ylmethanone);4-fluoro-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-N,N-dimethylcyclohexane-1-carboxamide;2-[4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]acetamide (CID 161109095) is 1-(1-fluorocyclohexyl)-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol;tris([4-fluoro-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]-piperidin-1-ylmethanone);4-fluoro-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-N,N-dimethylcyclohexane-1-carboxamide;2-[4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]acetamide.
What is the SMILES notation for 1-(1-fluorocyclohexyl)-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol;tris([4-fluoro-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]-piperidin-1-ylmethanone);4-fluoro-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-N,N-dimethylcyclohexane-1-carboxamide;2-[4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]acetamide?
The canonical SMILES for 1-(1-fluorocyclohexyl)-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol;tris([4-fluoro-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]-piperidin-1-ylmethanone);4-fluoro-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-N,N-dimethylcyclohexane-1-carboxamide;2-[4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]acetamide is CN(C)C(=O)C1CCC(F)(CCC2c3c(F)cccc3-c3cncn32)CC1.NC(=O)CC1CCC(F)(CCC2c3ccccc3-c3cncn32)CC1.O=C(C1CCC(F)(CCC2c3c(F)cccc3-c3cncn32)CC1)N1CCCCC1.O=C(C1CCC(F)(CCC2c3c(F)cccc3-c3cncn32)CC1)N1CCCCC1.O=C(C1CCC(F)(CCC2c3c(F)cccc3-c3cncn32)CC1)N1CCCCC1.OC(CC1c2ncccc2-c2cncn21)C1(F)CCCCC1.
What is the InChIKey of 1-(1-fluorocyclohexyl)-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol;tris([4-fluoro-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]-piperidin-1-ylmethanone);4-fluoro-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-N,N-dimethylcyclohexane-1-carboxamide;2-[4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]acetamide?
The InChIKey is UJLNEQNKSHWTJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/3C24H29F2N3O.C21H25F2N3O.C20H24FN3O.C17H20FN3O/c3*25-19-6-4-5-18-21-15-27-16-29(21)20(22(18)19)9-12-24(26)10-7-17(8-11-24)23(30)28-13-2-1-3-14-28;1-25(2)20(27)14-6-9-21(23,10-7-14)11-8-17-19-15(4-3-5-16(19)22)18-12-24-13-26(17)18;21-20(8-5-14(6-9-20)11-19(22)25)10-7-17-15-3-1-2-4-16(15)18-12-23-13-24(17)18;18-17(6-2-1-3-7-17)15(22)9-13-16-12(5-4-8-20-16)14-10-19-11-21(13)14/h3*4-6,15-17,20H,1-3,7-14H2;3-5,12-14,17H,6-11H2,1-2H3;1-4,12-14,17H,5-11H2,(H2,22,25);4-5,8,10-11,13,15,22H,1-3,6-7,9H2.
What are the key properties of 1-(1-fluorocyclohexyl)-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol;tris([4-fluoro-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]-piperidin-1-ylmethanone);4-fluoro-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-N,N-dimethylcyclohexane-1-carboxamide;2-[4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]acetamide?
1-(1-fluorocyclohexyl)-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol;tris([4-fluoro-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]-piperidin-1-ylmethanone);4-fluoro-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-N,N-dimethylcyclohexane-1-carboxamide;2-[4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]acetamide has a molecular weight of 2256.78 g/mol, XLogP of 27.49, 24 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-fluorocyclohexyl)-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol;tris([4-fluoro-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]-piperidin-1-ylmethanone);4-fluoro-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-N,N-dimethylcyclohexane-1-carboxamide;2-[4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]acetamide is sourced from PubChem (CID 161109095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).