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

C28H30FN7O2 — CID 138403679

IUPAC2-[11-(3,5-dimethyltriazol-4-yl)-8-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]propan-2-ol
SMILESCc1nnn(C)c1-c1ccc2c3cnc(C(C)(C)O)cc3n(C(c3ncccc3F)C3CCOCC3)c2n1
InChIInChI=1S/C28H30FN7O2/c1-16-25(35(4)34-33-16)21-8-7-18-19-15-31-23(28(2,3)37)14-22(19)36(27(18)32-21)26(17-9-12-38-13-10-17)24-20(29)6-5-11-30-24/h5-8,11,14-15,17,26,37H,9-10,12-13H2,1-4H3
InChIKeyJBXDVAHQMNFCPZ-UHFFFAOYSA-N
MW515.59 g/mol
LogP4.47
Rot. Bonds5

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

2-[11-(3,5-dimethyltriazol-4-yl)-8-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]propan-2-ol (PubChem CID 138403679) has the molecular formula C28H30FN7O2 and a molecular weight of 515.59 g/mol. Its IUPAC name is 2-[11-(3,5-dimethyltriazol-4-yl)-8-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]propan-2-ol.

Molecular Properties

Compound Name2-[11-(3,5-dimethyltriazol-4-yl)-8-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]propan-2-ol
PubChem CID138403679
Molecular FormulaC28H30FN7O2
Molecular Weight515.59 g/mol
Exact Mass515.24
IUPAC Name2-[11-(3,5-dimethyltriazol-4-yl)-8-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]propan-2-ol
SMILESCc1nnn(C)c1-c1ccc2c3cnc(C(C)(C)O)cc3n(C(c3ncccc3F)C3CCOCC3)c2n1
InChIInChI=1S/C28H30FN7O2/c1-16-25(35(4)34-33-16)21-8-7-18-19-15-31-23(28(2,3)37)14-22(19)36(27(18)32-21)26(17-9-12-38-13-10-17)24-20(29)6-5-11-30-24/h5-8,11,14-15,17,26,37H,9-10,12-13H2,1-4H3
InChIKeyJBXDVAHQMNFCPZ-UHFFFAOYSA-N
XLogP4.47
TPSA103.77 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.59
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[11-(3,5-dimethyltriazol-4-yl)-8-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]propan-2-ol?
The IUPAC name of 2-[11-(3,5-dimethyltriazol-4-yl)-8-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]propan-2-ol (CID 138403679) is 2-[11-(3,5-dimethyltriazol-4-yl)-8-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]propan-2-ol.
What is the SMILES notation for 2-[11-(3,5-dimethyltriazol-4-yl)-8-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]propan-2-ol?
The canonical SMILES for 2-[11-(3,5-dimethyltriazol-4-yl)-8-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]propan-2-ol is Cc1nnn(C)c1-c1ccc2c3cnc(C(C)(C)O)cc3n(C(c3ncccc3F)C3CCOCC3)c2n1.
What is the InChIKey of 2-[11-(3,5-dimethyltriazol-4-yl)-8-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]propan-2-ol?
The InChIKey is JBXDVAHQMNFCPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN7O2/c1-16-25(35(4)34-33-16)21-8-7-18-19-15-31-23(28(2,3)37)14-22(19)36(27(18)32-21)26(17-9-12-38-13-10-17)24-20(29)6-5-11-30-24/h5-8,11,14-15,17,26,37H,9-10,12-13H2,1-4H3.
What are the key properties of 2-[11-(3,5-dimethyltriazol-4-yl)-8-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]propan-2-ol?
2-[11-(3,5-dimethyltriazol-4-yl)-8-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]propan-2-ol has a molecular weight of 515.59 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[11-(3,5-dimethyltriazol-4-yl)-8-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]propan-2-ol is sourced from PubChem (CID 138403679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).