2-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-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

C29H32FN7O3 — CID 122694929

IUPAC2-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-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)nnn3C)cc1n2[C@H](c1ncccc1F)C1CCOCC1
InChIInChI=1S/C29H32FN7O3/c1-16-26(36(4)35-34-16)18-13-21-25(32-15-18)23-20(14-22(29(2,3)38)33-28(23)39-5)37(21)27(17-8-11-40-12-9-17)24-19(30)7-6-10-31-24/h6-7,10,13-15,17,27,38H,8-9,11-12H2,1-5H3/t27-/m0/s1
InChIKeyFKHVZLOXFRZJGU-MHZLTWQESA-N
MW545.62 g/mol
LogP4.47
Rot. Bonds6

About 2-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-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-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-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 122694929) has the molecular formula C29H32FN7O3 and a molecular weight of 545.62 g/mol. Its IUPAC name is 2-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-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-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-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 CID122694929
Molecular FormulaC29H32FN7O3
Molecular Weight545.62 g/mol
Exact Mass545.26
IUPAC Name2-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-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)nnn3C)cc1n2[C@H](c1ncccc1F)C1CCOCC1
InChIInChI=1S/C29H32FN7O3/c1-16-26(36(4)35-34-16)18-13-21-25(32-15-18)23-20(14-22(29(2,3)38)33-28(23)39-5)37(21)27(17-8-11-40-12-9-17)24-19(30)7-6-10-31-24/h6-7,10,13-15,17,27,38H,8-9,11-12H2,1-5H3/t27-/m0/s1
InChIKeyFKHVZLOXFRZJGU-MHZLTWQESA-N
XLogP4.47
TPSA113.00 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.62
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-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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Frequently Asked Questions

What is the IUPAC name of 2-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-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-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-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 122694929) is 2-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-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-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-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-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-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)nnn3C)cc1n2[C@H](c1ncccc1F)C1CCOCC1.
What is the InChIKey of 2-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-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 FKHVZLOXFRZJGU-MHZLTWQESA-N. The full InChI is InChI=1S/C29H32FN7O3/c1-16-26(36(4)35-34-16)18-13-21-25(32-15-18)23-20(14-22(29(2,3)38)33-28(23)39-5)37(21)27(17-8-11-40-12-9-17)24-19(30)7-6-10-31-24/h6-7,10,13-15,17,27,38H,8-9,11-12H2,1-5H3/t27-/m0/s1.
What are the key properties of 2-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-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-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-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 545.62 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-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 122694929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).