1-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-2,2,6,6-tetramethylpiperidin-4-ol

C35H42FN7O2 — CID 122686626

IUPAC1-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-2,2,6,6-tetramethylpiperidin-4-ol
SMILESCc1nnn(C)c1-c1cnc2c3ccc(N4C(C)(C)CC(O)CC4(C)C)nc3n(C(c3ccccc3F)C3CCOCC3)c2c1
InChIInChI=1S/C35H42FN7O2/c1-21-31(41(6)40-39-21)23-17-28-30(37-20-23)26-11-12-29(43-34(2,3)18-24(44)19-35(43,4)5)38-33(26)42(28)32(22-13-15-45-16-14-22)25-9-7-8-10-27(25)36/h7-12,17,20,22,24,32,44H,13-16,18-19H2,1-6H3
InChIKeyPJZHDUDEYBKCSJ-UHFFFAOYSA-N
MW611.77 g/mol
LogP6.36
Rot. Bonds5

About 1-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-2,2,6,6-tetramethylpiperidin-4-ol

1-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-2,2,6,6-tetramethylpiperidin-4-ol (PubChem CID 122686626) has the molecular formula C35H42FN7O2 and a molecular weight of 611.77 g/mol. Its IUPAC name is 1-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-2,2,6,6-tetramethylpiperidin-4-ol.

Molecular Properties

Compound Name1-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-2,2,6,6-tetramethylpiperidin-4-ol
PubChem CID122686626
Molecular FormulaC35H42FN7O2
Molecular Weight611.77 g/mol
Exact Mass611.34
IUPAC Name1-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-2,2,6,6-tetramethylpiperidin-4-ol
SMILESCc1nnn(C)c1-c1cnc2c3ccc(N4C(C)(C)CC(O)CC4(C)C)nc3n(C(c3ccccc3F)C3CCOCC3)c2c1
InChIInChI=1S/C35H42FN7O2/c1-21-31(41(6)40-39-21)23-17-28-30(37-20-23)26-11-12-29(43-34(2,3)18-24(44)19-35(43,4)5)38-33(26)42(28)32(22-13-15-45-16-14-22)25-9-7-8-10-27(25)36/h7-12,17,20,22,24,32,44H,13-16,18-19H2,1-6H3
InChIKeyPJZHDUDEYBKCSJ-UHFFFAOYSA-N
XLogP6.36
TPSA94.12 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.77
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-2,2,6,6-tetramethylpiperidin-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-2,2,6,6-tetramethylpiperidin-4-ol?
The IUPAC name of 1-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-2,2,6,6-tetramethylpiperidin-4-ol (CID 122686626) is 1-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-2,2,6,6-tetramethylpiperidin-4-ol.
What is the SMILES notation for 1-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-2,2,6,6-tetramethylpiperidin-4-ol?
The canonical SMILES for 1-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-2,2,6,6-tetramethylpiperidin-4-ol is Cc1nnn(C)c1-c1cnc2c3ccc(N4C(C)(C)CC(O)CC4(C)C)nc3n(C(c3ccccc3F)C3CCOCC3)c2c1.
What is the InChIKey of 1-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-2,2,6,6-tetramethylpiperidin-4-ol?
The InChIKey is PJZHDUDEYBKCSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42FN7O2/c1-21-31(41(6)40-39-21)23-17-28-30(37-20-23)26-11-12-29(43-34(2,3)18-24(44)19-35(43,4)5)38-33(26)42(28)32(22-13-15-45-16-14-22)25-9-7-8-10-27(25)36/h7-12,17,20,22,24,32,44H,13-16,18-19H2,1-6H3.
What are the key properties of 1-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-2,2,6,6-tetramethylpiperidin-4-ol?
1-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-2,2,6,6-tetramethylpiperidin-4-ol has a molecular weight of 611.77 g/mol, XLogP of 6.36, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-2,2,6,6-tetramethylpiperidin-4-ol is sourced from PubChem (CID 122686626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).