2-[8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethylimidazol-4-yl)-13-methoxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]propan-2-ol

C64H70F4N10O4 — CID 161394546

IUPAC2-[8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethylimidazol-4-yl)-13-methoxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]propan-2-ol
SMILESCOc1nc(C(C)(C)O)cc2c1c1ncc(-c3c(C)ncn3C)cc1n2C(c1ccccc1)C1CCC(F)(F)CC1.COc1nc(C(C)(C)O)cc2c1c1ncc(-c3c(C)ncn3C)cc1n2C(c1ccccc1)C1CCC(F)(F)CC1
InChIInChI=1S/2C32H35F2N5O2/c2*1-19-28(38(4)18-36-19)22-15-24-27(35-17-22)26-23(16-25(31(2,3)40)37-30(26)41-5)39(24)29(20-9-7-6-8-10-20)21-11-13-32(33,34)14-12-21/h2*6-10,15-18,21,29,40H,11-14H2,1-5H3
InChIKeyVTKRJTMKMHAMLT-UHFFFAOYSA-N
MW1119.32 g/mol
LogP13.89
Rot. Bonds12

About 2-[8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethylimidazol-4-yl)-13-methoxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]propan-2-ol

2-[8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethylimidazol-4-yl)-13-methoxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]propan-2-ol (PubChem CID 161394546) has the molecular formula C64H70F4N10O4 and a molecular weight of 1119.32 g/mol. Its IUPAC name is 2-[8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethylimidazol-4-yl)-13-methoxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]propan-2-ol.

Molecular Properties

Compound Name2-[8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethylimidazol-4-yl)-13-methoxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]propan-2-ol
PubChem CID161394546
Molecular FormulaC64H70F4N10O4
Molecular Weight1119.32 g/mol
Exact Mass1118.55
IUPAC Name2-[8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethylimidazol-4-yl)-13-methoxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]propan-2-ol
SMILESCOc1nc(C(C)(C)O)cc2c1c1ncc(-c3c(C)ncn3C)cc1n2C(c1ccccc1)C1CCC(F)(F)CC1.COc1nc(C(C)(C)O)cc2c1c1ncc(-c3c(C)ncn3C)cc1n2C(c1ccccc1)C1CCC(F)(F)CC1
InChIInChI=1S/2C32H35F2N5O2/c2*1-19-28(38(4)18-36-19)22-15-24-27(35-17-22)26-23(16-25(31(2,3)40)37-30(26)41-5)39(24)29(20-9-7-6-8-10-20)21-11-13-32(33,34)14-12-21/h2*6-10,15-18,21,29,40H,11-14H2,1-5H3
InChIKeyVTKRJTMKMHAMLT-UHFFFAOYSA-N
XLogP13.89
TPSA155.98 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001119.32
LogP ≤ 513.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze 2-[8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethylimidazol-4-yl)-13-methoxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]propan-2-ol with MolForge

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Related Compounds

US9725449, Example 343
CID 122694945
US9725449, Example 344
CID 122694946
2-[2-(4-Cyclopropyl-6-methoxypyrimidin-5-yl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrimido[4,5-b]indol-7-yl]propan-2-ol
CID 178255016
2-[2-(4-Cyclopropyl-6-methoxypyrimidin-5-yl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrimido[4,5-b]indol-7-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 178255083
2-[3-(Fluoromethoxy)phenyl]-7-pyrrolidin-1-ylimidazo[1,2-a]pyrimidine;7-(4-fluoropiperidin-1-yl)-2-(4-pyrrolidin-1-ylphenyl)imidazo[1,2-a]pyrimidine;7-(4-fluoropiperidin-1-yl)-2-[3-(trifluoromethoxy)phenyl]imidazo[1,2-a]pyrimidine
CID 118975974
2-[8-[(4,4-Difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethylimidazol-4-yl)-13-methoxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]propan-2-ol
CID 122694947
[5-[[5-[[3-Benzyl-4-chloro-2-(trifluoromethyl)quinolin-6-yl]-hydroxy-pyridin-2-ylmethyl]imidazol-1-yl]methyl]pyridin-2-yl]-[3-benzyl-4-methoxy-2-(trifluoromethyl)quinolin-6-yl]-(3-methylimidazol-4-yl)methanol
CID 146259924
(6S)-1-[2-(difluoromethoxy)-6-[[1-[2-(difluoromethoxy)-3-pyridinyl]-6-methyl-7-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-3-yl]methyl]-3-pyridinyl]-3,6-dimethyl-7-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine
CID 153629409
(8R)-8-[5-fluoro-2-(trifluoromethyl)phenyl]-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;(8S)-8-[5-fluoro-2-(trifluoromethyl)phenyl]-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
CID 157372638
(5R)-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;(5S)-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
CID 157710365
1-(5-Chloro-2-pyridinyl)-2-[14-(fluoromethyl)-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl]ethanol;1-[14-(fluoromethyl)-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl]-2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ol;1-(14-fluoro-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)-2-(6-methoxy-3-pyridinyl)propan-2-ol;2-(14-methyl-6,10,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11,13,15-tetraen-10-yl)-1-pyridin-4-ylethanol
CID 157800002
(8R)-8-[2-fluoro-6-(trifluoromethyl)phenyl]-2-[(E)-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;(8S)-8-[2-fluoro-6-(trifluoromethyl)phenyl]-2-[(E)-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
CID 157949991

Frequently Asked Questions

What is the IUPAC name of 2-[8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethylimidazol-4-yl)-13-methoxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]propan-2-ol?
The IUPAC name of 2-[8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethylimidazol-4-yl)-13-methoxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]propan-2-ol (CID 161394546) is 2-[8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethylimidazol-4-yl)-13-methoxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]propan-2-ol.
What is the SMILES notation for 2-[8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethylimidazol-4-yl)-13-methoxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]propan-2-ol?
The canonical SMILES for 2-[8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethylimidazol-4-yl)-13-methoxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]propan-2-ol is COc1nc(C(C)(C)O)cc2c1c1ncc(-c3c(C)ncn3C)cc1n2C(c1ccccc1)C1CCC(F)(F)CC1.COc1nc(C(C)(C)O)cc2c1c1ncc(-c3c(C)ncn3C)cc1n2C(c1ccccc1)C1CCC(F)(F)CC1.
What is the InChIKey of 2-[8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethylimidazol-4-yl)-13-methoxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]propan-2-ol?
The InChIKey is VTKRJTMKMHAMLT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C32H35F2N5O2/c2*1-19-28(38(4)18-36-19)22-15-24-27(35-17-22)26-23(16-25(31(2,3)40)37-30(26)41-5)39(24)29(20-9-7-6-8-10-20)21-11-13-32(33,34)14-12-21/h2*6-10,15-18,21,29,40H,11-14H2,1-5H3.
What are the key properties of 2-[8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethylimidazol-4-yl)-13-methoxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]propan-2-ol?
2-[8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethylimidazol-4-yl)-13-methoxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]propan-2-ol has a molecular weight of 1119.32 g/mol, XLogP of 13.89, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethylimidazol-4-yl)-13-methoxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]propan-2-ol is sourced from PubChem (CID 161394546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).