5,11-bis(3,5-dimethyltriazol-4-yl)-8-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

C29H29FN10O — CID 138403655

IUPAC5,11-bis(3,5-dimethyltriazol-4-yl)-8-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCc1nnn(C)c1-c1cnc2c3ccc(-c4c(C)nnn4C)nc3n(C(c3ncccc3F)C3CCOCC3)c2c1
InChIInChI=1S/C29H29FN10O/c1-16-26(38(3)36-34-16)19-14-23-24(32-15-19)20-7-8-22(27-17(2)35-37-39(27)4)33-29(20)40(23)28(18-9-12-41-13-10-18)25-21(30)6-5-11-31-25/h5-8,11,14-15,18,28H,9-10,12-13H2,1-4H3
InChIKeyCPHYLBGDJHWKNQ-UHFFFAOYSA-N
MW552.62 g/mol
LogP4.34
Rot. Bonds5

About 5,11-bis(3,5-dimethyltriazol-4-yl)-8-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

5,11-bis(3,5-dimethyltriazol-4-yl)-8-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 138403655) has the molecular formula C29H29FN10O and a molecular weight of 552.62 g/mol. Its IUPAC name is 5,11-bis(3,5-dimethyltriazol-4-yl)-8-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

Molecular Properties

Compound Name5,11-bis(3,5-dimethyltriazol-4-yl)-8-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
PubChem CID138403655
Molecular FormulaC29H29FN10O
Molecular Weight552.62 g/mol
Exact Mass552.25
IUPAC Name5,11-bis(3,5-dimethyltriazol-4-yl)-8-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCc1nnn(C)c1-c1cnc2c3ccc(-c4c(C)nnn4C)nc3n(C(c3ncccc3F)C3CCOCC3)c2c1
InChIInChI=1S/C29H29FN10O/c1-16-26(38(3)36-34-16)19-14-23-24(32-15-19)20-7-8-22(27-17(2)35-37-39(27)4)33-29(20)40(23)28(18-9-12-41-13-10-18)25-21(30)6-5-11-31-25/h5-8,11,14-15,18,28H,9-10,12-13H2,1-4H3
InChIKeyCPHYLBGDJHWKNQ-UHFFFAOYSA-N
XLogP4.34
TPSA114.25 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.62
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 5,11-bis(3,5-dimethyltriazol-4-yl)-8-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,11-bis(3,5-dimethyltriazol-4-yl)-8-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The IUPAC name of 5,11-bis(3,5-dimethyltriazol-4-yl)-8-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 138403655) is 5,11-bis(3,5-dimethyltriazol-4-yl)-8-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.
What is the SMILES notation for 5,11-bis(3,5-dimethyltriazol-4-yl)-8-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The canonical SMILES for 5,11-bis(3,5-dimethyltriazol-4-yl)-8-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is Cc1nnn(C)c1-c1cnc2c3ccc(-c4c(C)nnn4C)nc3n(C(c3ncccc3F)C3CCOCC3)c2c1.
What is the InChIKey of 5,11-bis(3,5-dimethyltriazol-4-yl)-8-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The InChIKey is CPHYLBGDJHWKNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN10O/c1-16-26(38(3)36-34-16)19-14-23-24(32-15-19)20-7-8-22(27-17(2)35-37-39(27)4)33-29(20)40(23)28(18-9-12-41-13-10-18)25-21(30)6-5-11-31-25/h5-8,11,14-15,18,28H,9-10,12-13H2,1-4H3.
What are the key properties of 5,11-bis(3,5-dimethyltriazol-4-yl)-8-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
5,11-bis(3,5-dimethyltriazol-4-yl)-8-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene has a molecular weight of 552.62 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5,11-bis(3,5-dimethyltriazol-4-yl)-8-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is sourced from PubChem (CID 138403655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).